6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide

C25H25Cl2FN4O2 — CID 69163357

IUPAC6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide
SMILESCC1(C)Oc2c(ccc(F)c2N2CCCCCC2)-c2n[nH]c(C(=O)Nc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C25H25Cl2FN4O2/c1-25(2)19-20(30-31-21(19)24(33)29-18-10-7-14(26)13-16(18)27)15-8-9-17(28)22(23(15)34-25)32-11-5-3-4-6-12-32/h7-10,13H,3-6,11-12H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyGMNYBJHRLXGOLV-UHFFFAOYSA-N
MW503.41 g/mol
LogP6.78
Rot. Bonds3

About 6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide

6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide (PubChem CID 69163357) has the molecular formula C25H25Cl2FN4O2 and a molecular weight of 503.41 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide
PubChem CID69163357
Molecular FormulaC25H25Cl2FN4O2
Molecular Weight503.41 g/mol
Exact Mass502.13
IUPAC Name6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide
SMILESCC1(C)Oc2c(ccc(F)c2N2CCCCCC2)-c2n[nH]c(C(=O)Nc3ccc(Cl)cc3Cl)c21
InChIInChI=1S/C25H25Cl2FN4O2/c1-25(2)19-20(30-31-21(19)24(33)29-18-10-7-14(26)13-16(18)27)15-8-9-17(28)22(23(15)34-25)32-11-5-3-4-6-12-32/h7-10,13H,3-6,11-12H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyGMNYBJHRLXGOLV-UHFFFAOYSA-N
XLogP6.78
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-N-piperidin-1-yl-2H-chromeno[4,3-c]pyrazole-3-carboxamide;hydrochloride
CID 69164180
N-(2,4-dichlorophenyl)-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 109203970
5-chloro-N-(3-chloro-2-pyrrolidin-1-ylphenyl)-2-methoxybenzamide
CID 3967423
N-(4-chloro-2-piperidin-1-ylphenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 143395212
N-(2,4-dichlorophenyl)-2-oxo-2-piperidin-1-ylacetamide
CID 2194372
2,6-dichloro-N-(2,4-dichlorophenyl)benzamide
CID 3637585
3-(2,4-dichlorophenyl)-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19338768
N-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110299582
N-(2,4-dichlorophenyl)-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102982
(2R)-N-(2,4-dichlorophenyl)-2-methyloxirane-2-carboxamide
CID 7067086
3-(2-chloro-6-fluorophenyl)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 52666564
N-(2,4-dichlorophenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide (CID 69163357) is 6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide is CC1(C)Oc2c(ccc(F)c2N2CCCCCC2)-c2n[nH]c(C(=O)Nc3ccc(Cl)cc3Cl)c21.
What is the InChIKey of 6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide?
The InChIKey is GMNYBJHRLXGOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN4O2/c1-25(2)19-20(30-31-21(19)24(33)29-18-10-7-14(26)13-16(18)27)15-8-9-17(28)22(23(15)34-25)32-11-5-3-4-6-12-32/h7-10,13H,3-6,11-12H2,1-2H3,(H,29,33)(H,30,31).
What are the key properties of 6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide?
6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide has a molecular weight of 503.41 g/mol, XLogP of 6.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-(2,4-dichlorophenyl)-7-fluoro-4,4-dimethyl-2H-chromeno[4,3-c]pyrazole-3-carboxamide is sourced from PubChem (CID 69163357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).