(3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide

C23H23Cl2FN4O — CID 69379783

IUPAC(3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CC2CCCC2C1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C23H23Cl2FN4O/c24-17-6-9-21(19(25)10-17)30-22(14-4-7-18(26)8-5-14)11-20(27-30)23(31)28-29-12-15-2-1-3-16(15)13-29/h4-10,15-16,22H,1-3,11-13H2,(H,28,31)/t15?,16?,22-/m0/s1
InChIKeySDZTYYCZGZXUBV-LGHDPPOTSA-N
MW461.37 g/mol
LogP5.20
Rot. Bonds4

About (3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide

(3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69379783) has the molecular formula C23H23Cl2FN4O and a molecular weight of 461.37 g/mol. Its IUPAC name is (3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID69379783
Molecular FormulaC23H23Cl2FN4O
Molecular Weight461.37 g/mol
Exact Mass460.12
IUPAC Name(3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CC2CCCC2C1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C23H23Cl2FN4O/c24-17-6-9-21(19(25)10-17)30-22(14-4-7-18(26)8-5-14)11-20(27-30)23(31)28-29-12-15-2-1-3-16(15)13-29/h4-10,15-16,22H,1-3,11-13H2,(H,28,31)/t15?,16?,22-/m0/s1
InChIKeySDZTYYCZGZXUBV-LGHDPPOTSA-N
XLogP5.20
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide (CID 69379783) is (3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide is O=C(NN1CC2CCCC2C1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is SDZTYYCZGZXUBV-LGHDPPOTSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O/c24-17-6-9-21(19(25)10-17)30-22(14-4-7-18(26)8-5-14)11-20(27-30)23(31)28-29-12-15-2-1-3-16(15)13-29/h4-10,15-16,22H,1-3,11-13H2,(H,28,31)/t15?,16?,22-/m0/s1.
What are the key properties of (3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
(3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 461.37 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69379783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).