N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide

C16H18N4O2 — CID 138000930

IUPACN-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2nc3ccccc3o2)cnn1C(C)C
InChIInChI=1S/C16H18N4O2/c1-10(2)20-11(3)12(8-18-20)16(21)17-9-15-19-13-6-4-5-7-14(13)22-15/h4-8,10H,9H2,1-3H3,(H,17,21)
InChIKeyBKUCLSBZCDOOAD-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.84
Rot. Bonds4

About N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide

N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 138000930) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID138000930
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2nc3ccccc3o2)cnn1C(C)C
InChIInChI=1S/C16H18N4O2/c1-10(2)20-11(3)12(8-18-20)16(21)17-9-15-19-13-6-4-5-7-14(13)22-15/h4-8,10H,9H2,1-3H3,(H,17,21)
InChIKeyBKUCLSBZCDOOAD-UHFFFAOYSA-N
XLogP2.84
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzoxazol-2-ylmethyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 166296389
N-(1,3-benzoxazol-2-ylmethyl)-4-methoxybenzamide
CID 110711644
2-benzyl-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525159
N-(1,3-benzoxazol-2-ylmethyl)-3,3-dimethylbutanamide
CID 110711685
N-(1,3-benzoxazol-2-ylmethyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 70717506
methyl N-(1,3-benzoxazol-2-ylmethyl)carbamodithioate
CID 71371041
2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 120527157
2-[(2-methoxyphenyl)methyl]-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120533150
N-(1,3-benzoxazol-2-ylmethyl)-2-(1H-indol-3-yl)acetamide
CID 110741802
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-bromobenzamide
CID 110711791
1-[4-(1,3-benzoxazol-2-ylmethylamino)phenyl]ethanone
CID 25345215
N-(2-hydroxypropyl)-5-methyl-1-quinolin-2-ylpyrazole-4-carboxamide
CID 108789019

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide (CID 138000930) is N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide is Cc1c(C(=O)NCc2nc3ccccc3o2)cnn1C(C)C.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is BKUCLSBZCDOOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-10(2)20-11(3)12(8-18-20)16(21)17-9-15-19-13-6-4-5-7-14(13)22-15/h4-8,10H,9H2,1-3H3,(H,17,21).
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide?
N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 298.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-5-methyl-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 138000930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).