5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide

C18H18ClFN4O2 — CID 175410683

IUPAC5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide
SMILESC#CC1(O)CCC(c2nn(C)c(N)c2C(=O)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C18H18ClFN4O2/c1-3-18(26)7-6-10(9-18)15-14(16(21)24(2)23-15)17(25)22-11-4-5-13(20)12(19)8-11/h1,4-5,8,10,26H,6-7,9,21H2,2H3,(H,22,25)
InChIKeyQPOWNDCCQHUWCP-UHFFFAOYSA-N
MW376.82 g/mol
LogP2.68
Rot. Bonds3

About 5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide (PubChem CID 175410683) has the molecular formula C18H18ClFN4O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide
PubChem CID175410683
Molecular FormulaC18H18ClFN4O2
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC Name5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide
SMILESC#CC1(O)CCC(c2nn(C)c(N)c2C(=O)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C18H18ClFN4O2/c1-3-18(26)7-6-10(9-18)15-14(16(21)24(2)23-15)17(25)22-11-4-5-13(20)12(19)8-11/h1,4-5,8,10,26H,6-7,9,21H2,2H3,(H,22,25)
InChIKeyQPOWNDCCQHUWCP-UHFFFAOYSA-N
XLogP2.68
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(3-chloro-4-fluorophenyl)-3-[(1S,3S)-3-hydroxy-3-(methylsulfonylmethyl)cyclopentyl]-1-methylpyrazole-4-carboxamide
CID 175160684
4-[5-amino-4-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]cyclohexane-1-carboxylic acid
CID 166808577
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(3-methylsulfonylcyclopentyl)pyrazole-4-carboxamide
CID 175160533
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)-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)-1-methyl-3-(6-oxo-3-bicyclo[3.2.0]heptanyl)pyrazole-4-carboxamide
CID 166793571
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
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-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
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
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-[5-hydroxy-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 166810036

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide (CID 175410683) is 5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide is C#CC1(O)CCC(c2nn(C)c(N)c2C(=O)Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is QPOWNDCCQHUWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2/c1-3-18(26)7-6-10(9-18)15-14(16(21)24(2)23-15)17(25)22-11-4-5-13(20)12(19)8-11/h1,4-5,8,10,26H,6-7,9,21H2,2H3,(H,22,25).
What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide?
5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 376.82 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-chloro-4-fluorophenyl)-3-(3-ethynyl-3-hydroxycyclopentyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 175410683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).