(3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide

C22H23Cl2FN4O — CID 69381529

IUPAC(3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C22H23Cl2FN4O/c23-16-7-10-20(18(24)13-16)29-21(15-5-8-17(25)9-6-15)14-19(26-29)22(30)27-28-11-3-1-2-4-12-28/h5-10,13,21H,1-4,11-12,14H2,(H,27,30)/t21-/m0/s1
InChIKeyFJKIZCRAICYFPM-NRFANRHFSA-N
MW449.36 g/mol
LogP5.35
Rot. Bonds4

About (3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide

(3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69381529) has the molecular formula C22H23Cl2FN4O and a molecular weight of 449.36 g/mol. Its IUPAC name is (3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID69381529
Molecular FormulaC22H23Cl2FN4O
Molecular Weight449.36 g/mol
Exact Mass448.12
IUPAC Name(3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C22H23Cl2FN4O/c23-16-7-10-20(18(24)13-16)29-21(15-5-8-17(25)9-6-15)14-19(26-29)22(30)27-28-11-3-1-2-4-12-28/h5-10,13,21H,1-4,11-12,14H2,(H,27,30)/t21-/m0/s1
InChIKeyFJKIZCRAICYFPM-NRFANRHFSA-N
XLogP5.35
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 67248946
(3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 89191488
2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide
CID 15952294
(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;methanesulfonic acid
CID 173125791
(3S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;methanesulfonic acid
CID 87639880
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;thiocyanic acid
CID 87794172
(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
(3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 89378026
2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 71161115
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid
CID 25047699
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143394981
N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 44544494

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide (CID 69381529) is (3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide is O=C(NN1CCCCCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is FJKIZCRAICYFPM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23Cl2FN4O/c23-16-7-10-20(18(24)13-16)29-21(15-5-8-17(25)9-6-15)14-19(26-29)22(30)27-28-11-3-1-2-4-12-28/h5-10,13,21H,1-4,11-12,14H2,(H,27,30)/t21-/m0/s1.
What are the key properties of (3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide?
(3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 449.36 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69381529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).