5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile

C19H15ClF2N4O2 — CID 160913973

IUPAC5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCc2ccc(OC(F)F)c(O)c2)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C19H15ClF2N4O2/c20-13-3-1-2-11(6-13)7-15-14(9-23)18(26-25-15)24-10-12-4-5-17(16(27)8-12)28-19(21)22/h1-6,8,19,27H,7,10H2,(H2,24,25,26)
InChIKeySRDSJKNOABLXHR-UHFFFAOYSA-N
MW404.80 g/mol
LogP4.44
Rot. Bonds7

About 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile

5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile (PubChem CID 160913973) has the molecular formula C19H15ClF2N4O2 and a molecular weight of 404.80 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile
PubChem CID160913973
Molecular FormulaC19H15ClF2N4O2
Molecular Weight404.80 g/mol
Exact Mass404.09
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCc2ccc(OC(F)F)c(O)c2)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C19H15ClF2N4O2/c20-13-3-1-2-11(6-13)7-15-14(9-23)18(26-25-15)24-10-12-4-5-17(16(27)8-12)28-19(21)22/h1-6,8,19,27H,7,10H2,(H2,24,25,26)
InChIKeySRDSJKNOABLXHR-UHFFFAOYSA-N
XLogP4.44
TPSA93.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile (CID 160913973) is 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile is N#Cc1c(NCc2ccc(OC(F)F)c(O)c2)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is SRDSJKNOABLXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O2/c20-13-3-1-2-11(6-13)7-15-14(9-23)18(26-25-15)24-10-12-4-5-17(16(27)8-12)28-19(21)22/h1-6,8,19,27H,7,10H2,(H2,24,25,26).
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile?
5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 404.80 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[[4-(difluoromethoxy)-3-hydroxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 160913973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).