N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride

C18H21ClN6O3 — CID 171356668

IUPACN-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride
SMILESCCCCn1cc(NC(=O)c2coc(-c3ccnc(C)c3)n2)c(C(N)=O)n1.Cl
InChIInChI=1S/C18H20N6O3.ClH/c1-3-4-7-24-9-13(15(23-24)16(19)25)21-17(26)14-10-27-18(22-14)12-5-6-20-11(2)8-12;/h5-6,8-10H,3-4,7H2,1-2H3,(H2,19,25)(H,21,26);1H
InChIKeyZBJWQIZQKNOIKG-UHFFFAOYSA-N
MW404.86 g/mol
LogP2.81
Rot. Bonds7

About N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride

N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride (PubChem CID 171356668) has the molecular formula C18H21ClN6O3 and a molecular weight of 404.86 g/mol. Its IUPAC name is N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride
PubChem CID171356668
Molecular FormulaC18H21ClN6O3
Molecular Weight404.86 g/mol
Exact Mass404.14
IUPAC NameN-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride
SMILESCCCCn1cc(NC(=O)c2coc(-c3ccnc(C)c3)n2)c(C(N)=O)n1.Cl
InChIInChI=1S/C18H20N6O3.ClH/c1-3-4-7-24-9-13(15(23-24)16(19)25)21-17(26)14-10-27-18(22-14)12-5-6-20-11(2)8-12;/h5-6,8-10H,3-4,7H2,1-2H3,(H2,19,25)(H,21,26);1H
InChIKeyZBJWQIZQKNOIKG-UHFFFAOYSA-N
XLogP2.81
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride (CID 171356668) is N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride is CCCCn1cc(NC(=O)c2coc(-c3ccnc(C)c3)n2)c(C(N)=O)n1.Cl.
What is the InChIKey of N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride?
The InChIKey is ZBJWQIZQKNOIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3.ClH/c1-3-4-7-24-9-13(15(23-24)16(19)25)21-17(26)14-10-27-18(22-14)12-5-6-20-11(2)8-12;/h5-6,8-10H,3-4,7H2,1-2H3,(H2,19,25)(H,21,26);1H.
What are the key properties of N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride?
N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride has a molecular weight of 404.86 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-3-carbamoylpyrazol-4-yl)-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 171356668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).