N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide

C18H22ClF2N3O — CID 24865553

IUPACN-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccc(C(C)(C)C)cc2)c(Cl)c1C(C)(F)F
InChIInChI=1S/C18H22ClF2N3O/c1-17(2,3)12-8-6-11(7-9-12)10-22-16(25)14-13(19)15(18(4,20)21)24(5)23-14/h6-9H,10H2,1-5H3,(H,22,25)
InChIKeyYPJNZVQZXCWSRT-UHFFFAOYSA-N
MW369.84 g/mol
LogP4.41
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide

N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide (PubChem CID 24865553) has the molecular formula C18H22ClF2N3O and a molecular weight of 369.84 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide
PubChem CID24865553
Molecular FormulaC18H22ClF2N3O
Molecular Weight369.84 g/mol
Exact Mass369.14
IUPAC NameN-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccc(C(C)(C)C)cc2)c(Cl)c1C(C)(F)F
InChIInChI=1S/C18H22ClF2N3O/c1-17(2,3)12-8-6-11(7-9-12)10-22-16(25)14-13(19)15(18(4,20)21)24(5)23-14/h6-9H,10H2,1-5H3,(H,22,25)
InChIKeyYPJNZVQZXCWSRT-UHFFFAOYSA-N
XLogP4.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.84
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide (CID 24865553) is N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide is Cn1nc(C(=O)NCc2ccc(C(C)(C)C)cc2)c(Cl)c1C(C)(F)F.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is YPJNZVQZXCWSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF2N3O/c1-17(2,3)12-8-6-11(7-9-12)10-22-16(25)14-13(19)15(18(4,20)21)24(5)23-14/h6-9H,10H2,1-5H3,(H,22,25).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide?
N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 369.84 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-4-chloro-5-(1,1-difluoroethyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 24865553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).