N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H23F3N6O2 — CID 55545330

IUPACN-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)Nc3ccc(N4CCCCCC4)cc3)c2C(F)(F)F)nn1
InChIInChI=1S/C22H23F3N6O2/c1-33-19-11-10-18(28-29-19)31-20(22(23,24)25)17(14-26-31)21(32)27-15-6-8-16(9-7-15)30-12-4-2-3-5-13-30/h6-11,14H,2-5,12-13H2,1H3,(H,27,32)
InChIKeyNVAOWCCYQIQRLB-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.32
Rot. Bonds5

About N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55545330) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55545330
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC NameN-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2ncc(C(=O)Nc3ccc(N4CCCCCC4)cc3)c2C(F)(F)F)nn1
InChIInChI=1S/C22H23F3N6O2/c1-33-19-11-10-18(28-29-19)31-20(22(23,24)25)17(14-26-31)21(32)27-15-6-8-16(9-7-15)30-12-4-2-3-5-13-30/h6-11,14H,2-5,12-13H2,1H3,(H,27,32)
InChIKeyNVAOWCCYQIQRLB-UHFFFAOYSA-N
XLogP4.32
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465714
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55798164
N-(3-fluoro-5-methylphenyl)-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 99700763
1-(6-methoxypyridazin-3-yl)-N-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86919850
[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31532998
1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 34808239
N-(2-fluorophenyl)-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46530877
N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55510180
1-(6-methoxypyridazin-3-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55542904
1-(6-methoxypyridazin-3-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31533759
1-(6-methoxypyridazin-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46407497
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51129061

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55545330) is N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2ncc(C(=O)Nc3ccc(N4CCCCCC4)cc3)c2C(F)(F)F)nn1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NVAOWCCYQIQRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-33-19-11-10-18(28-29-19)31-20(22(23,24)25)17(14-26-31)21(32)27-15-6-8-16(9-7-15)30-12-4-2-3-5-13-30/h6-11,14H,2-5,12-13H2,1H3,(H,27,32).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55545330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).