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

C21H25ClFN5O2 — CID 151358921

IUPAC3-(5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCC(=O)NC1CC2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1
InChIInChI=1S/C21H25ClFN5O2/c1-10(29)25-15-7-11-5-13(6-12(11)8-15)19-18(20(24)28(2)27-19)21(30)26-14-3-4-17(23)16(22)9-14/h3-4,9,11-13,15H,5-8,24H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyOOBDRRXUJGDZRJ-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.46
Rot. Bonds4

About 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

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 (PubChem CID 151358921) has the molecular formula C21H25ClFN5O2 and a molecular weight of 433.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID151358921
Molecular FormulaC21H25ClFN5O2
Molecular Weight433.92 g/mol
Exact Mass433.17
IUPAC Name3-(5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-5-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCC(=O)NC1CC2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1
InChIInChI=1S/C21H25ClFN5O2/c1-10(29)25-15-7-11-5-13(6-12(11)8-15)19-18(20(24)28(2)27-19)21(30)26-14-3-4-17(23)16(22)9-14/h3-4,9,11-13,15H,5-8,24H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyOOBDRRXUJGDZRJ-UHFFFAOYSA-N
XLogP3.46
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-cyano-4-fluorophenyl)-1-methyl-3-[5-(3-oxopiperazin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
CID 149036558
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
5-amino-N-(3-chloro-4-fluorophenyl)-3-[5-(cyclopropylcarbamoyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-methylpyrazole-4-carboxamide
CID 149926699
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC1CC2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1.
What is the InChIKey of 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?
The InChIKey is OOBDRRXUJGDZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O2/c1-10(29)25-15-7-11-5-13(6-12(11)8-15)19-18(20(24)28(2)27-19)21(30)26-14-3-4-17(23)16(22)9-14/h3-4,9,11-13,15H,5-8,24H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 433.92 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151358921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).