N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C21H18ClFN4O2 — CID 30806254

IUPACN-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)ccc1Cl
InChIInChI=1S/C21H18ClFN4O2/c22-17-10-7-13(11-16(17)20(24)28)25-21(29)19-15-3-1-2-4-18(15)27(26-19)14-8-5-12(23)6-9-14/h5-11H,1-4H2,(H2,24,28)(H,25,29)
InChIKeyOEPXIZCMVNVPPQ-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.89
Rot. Bonds4

About N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 30806254) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID30806254
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC NameN-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)ccc1Cl
InChIInChI=1S/C21H18ClFN4O2/c22-17-10-7-13(11-16(17)20(24)28)25-21(29)19-15-3-1-2-4-18(15)27(26-19)14-8-5-12(23)6-9-14/h5-11H,1-4H2,(H2,24,28)(H,25,29)
InChIKeyOEPXIZCMVNVPPQ-UHFFFAOYSA-N
XLogP3.89
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46570664
N-(2-carbamoylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 134042509
N-(3-fluorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25400778
N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 18224743
N-(3-bromophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16581187
1-(4-fluorophenyl)-N-[4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 17423592
N-(2-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16590366
1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55492659
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18271875
N-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16591333
1-(4-fluorophenyl)-N-[3-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618962
N-[4-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 41191360

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 30806254) is N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is NC(=O)c1cc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)ccc1Cl.
What is the InChIKey of N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is OEPXIZCMVNVPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c22-17-10-7-13(11-16(17)20(24)28)25-21(29)19-15-3-1-2-4-18(15)27(26-19)14-8-5-12(23)6-9-14/h5-11H,1-4H2,(H2,24,28)(H,25,29).
What are the key properties of N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 412.85 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 30806254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).