3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide

C23H25ClFN7O4 — CID 166793591

IUPAC3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc([N+](=O)[O-])cc1C1(O)C[C@H]2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)C[C@H]2C1
InChIInChI=1S/C23H25ClFN7O4/c1-30-17(8-18(28-30)32(35)36)23(34)9-12-5-11(6-13(12)10-23)20-19(21(26)31(2)29-20)22(33)27-14-3-4-16(25)15(24)7-14/h3-4,7-8,11-13,34H,5-6,9-10,26H2,1-2H3,(H,27,33)/t11?,12-,13+,23?
InChIKeyJCOBERXSELNPTJ-RYLSVBLPSA-N
MW517.95 g/mol
LogP3.48
Rot. Bonds5

About 3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide

3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 166793591) has the molecular formula C23H25ClFN7O4 and a molecular weight of 517.95 g/mol. Its IUPAC name is 3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID166793591
Molecular FormulaC23H25ClFN7O4
Molecular Weight517.95 g/mol
Exact Mass517.16
IUPAC Name3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc([N+](=O)[O-])cc1C1(O)C[C@H]2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)C[C@H]2C1
InChIInChI=1S/C23H25ClFN7O4/c1-30-17(8-18(28-30)32(35)36)23(34)9-12-5-11(6-13(12)10-23)20-19(21(26)31(2)29-20)22(33)27-14-3-4-16(25)15(24)7-14/h3-4,7-8,11-13,34H,5-6,9-10,26H2,1-2H3,(H,27,33)/t11?,12-,13+,23?
InChIKeyJCOBERXSELNPTJ-RYLSVBLPSA-N
XLogP3.48
TPSA154.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(5-fluoro-2-pyridinyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810032
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810079
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 156897504
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-hydroxy-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810036
5-amino-3-[5-[benzenesulfonyl(difluoro)methyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 163875798
5-amino-3-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 156897540
3-[(2R,3aR)-4,5-dihydroxy-5-propan-2-yl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 167844725
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(6-oxo-3-bicyclo[3.2.0]heptanyl)pyrazole-4-carboxamide
CID 166793571
5-amino-3-[5-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 166593095
5-amino-3-[5-(1-ethyl-3-nitropyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carbaldehyde;3-chloro-4-fluoro-N-methylaniline
CID 156897485
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 150816013
5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide
CID 175410683

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide (CID 166793591) is 3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide is Cn1nc([N+](=O)[O-])cc1C1(O)C[C@H]2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)C[C@H]2C1.
What is the InChIKey of 3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is JCOBERXSELNPTJ-RYLSVBLPSA-N. The full InChI is InChI=1S/C23H25ClFN7O4/c1-30-17(8-18(28-30)32(35)36)23(34)9-12-5-11(6-13(12)10-23)20-19(21(26)31(2)29-20)22(33)27-14-3-4-16(25)15(24)7-14/h3-4,7-8,11-13,34H,5-6,9-10,26H2,1-2H3,(H,27,33)/t11?,12-,13+,23?.
What are the key properties of 3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 517.95 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-5-hydroxy-5-(1-methyl-3-nitropyrazol-5-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166793591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).