3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide

C18H22N6O — CID 78898253

IUPAC3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H22N6O/c1-18(2,3)16-9-15(23(4)22-16)17(25)21-14-7-5-13(6-8-14)10-24-12-19-11-20-24/h5-9,11-12H,10H2,1-4H3,(H,21,25)
InChIKeyNDBQXAAISIVAKP-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.61
Rot. Bonds4

About 3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide

3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide (PubChem CID 78898253) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide
PubChem CID78898253
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C18H22N6O/c1-18(2,3)16-9-15(23(4)22-16)17(25)21-14-7-5-13(6-8-14)10-24-12-19-11-20-24/h5-9,11-12H,10H2,1-4H3,(H,21,25)
InChIKeyNDBQXAAISIVAKP-UHFFFAOYSA-N
XLogP2.61
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-tert-butylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51306669
4-acetyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrole-2-carboxamide
CID 78860169
2-[[2-[4-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224356
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034
N-[4-(methylcarbamoyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24603454
5,6-dimethoxy-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]indole-2-carboxamide
CID 71829408
2-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62832697
3-(4-methylphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 38497755
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
2-amino-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 60847179
3-tert-butyl-1-methyl-N-naphthalen-2-ylpyrazole-5-carboxamide
CID 78893081
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 43073180

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide (CID 78898253) is 3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide?
The InChIKey is NDBQXAAISIVAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-18(2,3)16-9-15(23(4)22-16)17(25)21-14-7-5-13(6-8-14)10-24-12-19-11-20-24/h5-9,11-12H,10H2,1-4H3,(H,21,25).
What are the key properties of 3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 78898253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).