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

C19H21ClFN5O2 — CID 151872785

IUPAC5-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
SMILESCn1nc(C2CC3CNC(=O)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C19H21ClFN5O2/c1-26-18(22)16(19(28)24-12-2-3-14(21)13(20)7-12)17(25-26)10-4-9-6-15(27)23-8-11(9)5-10/h2-3,7,9-11H,4-6,8,22H2,1H3,(H,23,27)(H,24,28)
InChIKeySNAZWPXKTJPHAC-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.68
Rot. Bonds3

About 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

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 (PubChem CID 151872785) has the molecular formula C19H21ClFN5O2 and a molecular weight of 405.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID151872785
Molecular FormulaC19H21ClFN5O2
Molecular Weight405.86 g/mol
Exact Mass405.14
IUPAC Name5-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
SMILESCn1nc(C2CC3CNC(=O)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C19H21ClFN5O2/c1-26-18(22)16(19(28)24-12-2-3-14(21)13(20)7-12)17(25-26)10-4-9-6-15(27)23-8-11(9)5-10/h2-3,7,9-11H,4-6,8,22H2,1H3,(H,23,27)(H,24,28)
InChIKeySNAZWPXKTJPHAC-UHFFFAOYSA-N
XLogP2.68
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(C2CC3CNC(=O)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 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?
The InChIKey is SNAZWPXKTJPHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O2/c1-26-18(22)16(19(28)24-12-2-3-14(21)13(20)7-12)17(25-26)10-4-9-6-15(27)23-8-11(9)5-10/h2-3,7,9-11H,4-6,8,22H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 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?
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 has a molecular weight of 405.86 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)-1-methyl-3-(3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 151872785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).