5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide

C23H26ClFN6O — CID 147940591

IUPAC5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
SMILESCn1cc(C2CC3CC(c4nn(C)c(N)c4C(=O)Nc4ccc(F)c(Cl)c4)CC3C2)cn1
InChIInChI=1S/C23H26ClFN6O/c1-30-11-16(10-27-30)14-5-12-7-15(8-13(12)6-14)21-20(22(26)31(2)29-21)23(32)28-17-3-4-19(25)18(24)9-17/h3-4,9-15H,5-8,26H2,1-2H3,(H,28,32)
InChIKeyILRAYGCIJATMJX-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.47
Rot. Bonds4

About 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide (PubChem CID 147940591) has the molecular formula C23H26ClFN6O and a molecular weight of 456.95 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
PubChem CID147940591
Molecular FormulaC23H26ClFN6O
Molecular Weight456.95 g/mol
Exact Mass456.18
IUPAC Name5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
SMILESCn1cc(C2CC3CC(c4nn(C)c(N)c4C(=O)Nc4ccc(F)c(Cl)c4)CC3C2)cn1
InChIInChI=1S/C23H26ClFN6O/c1-30-11-16(10-27-30)14-5-12-7-15(8-13(12)6-14)21-20(22(26)31(2)29-21)23(32)28-17-3-4-19(25)18(24)9-17/h3-4,9-15H,5-8,26H2,1-2H3,(H,28,32)
InChIKeyILRAYGCIJATMJX-UHFFFAOYSA-N
XLogP4.47
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 147957832
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(2-hydroxyethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 149772549
tert-butyl 5-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 150702901
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(trifluoromethylsulfonylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 151253428
3-(5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 151358921
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 151795397
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl)pyrazole-4-carboxamide
CID 151872785
5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 152447305
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[2-(1,1,1-trifluoropropan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazole-4-carboxamide
CID 152862785
5-amino-N-(3-chloro-4-fluorophenyl)-3-(5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 153570654
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 153570690
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-methylsulfanyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)pyrazole-4-carboxamide
CID 153570700

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide (CID 147940591) is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide is Cn1cc(C2CC3CC(c4nn(C)c(N)c4C(=O)Nc4ccc(F)c(Cl)c4)CC3C2)cn1.
What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?
The InChIKey is ILRAYGCIJATMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O/c1-30-11-16(10-27-30)14-5-12-7-15(8-13(12)6-14)21-20(22(26)31(2)29-21)23(32)28-17-3-4-19(25)18(24)9-17/h3-4,9-15H,5-8,26H2,1-2H3,(H,28,32).
What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide has a molecular weight of 456.95 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-(1-methylpyrazol-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 147940591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).