4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide

C17H21N3O2 — CID 127738817

IUPAC4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NC(c2ccccc2)C2CCOC2)c1C
InChIInChI=1S/C17H21N3O2/c1-11-12(2)19-20-15(11)17(21)18-16(14-8-9-22-10-14)13-6-4-3-5-7-13/h3-7,14,16H,8-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyKSYOJCOZGLUOBK-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.53
Rot. Bonds4

About 4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide

4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 127738817) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide
PubChem CID127738817
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NC(c2ccccc2)C2CCOC2)c1C
InChIInChI=1S/C17H21N3O2/c1-11-12(2)19-20-15(11)17(21)18-16(14-8-9-22-10-14)13-6-4-3-5-7-13/h3-7,14,16H,8-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyKSYOJCOZGLUOBK-UHFFFAOYSA-N
XLogP2.53
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US10022354, Example 183
CID 121279732
N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]benzamide
CID 137638363
US10022354, Example 156
CID 121279662
US10022354, Example 155
CID 121279664
US10022354, Example 157
CID 121279666
5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide
CID 44591473
N-[(3R)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 168275300
N-[(3R)-1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 168276659
US10022354, Example 126
CID 121279535
US10022354, Example 22
CID 121279561
US10022354, Example 138
CID 121279669
US10022354, Example 21
CID 132054541

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide (CID 127738817) is 4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)NC(c2ccccc2)C2CCOC2)c1C.
What is the InChIKey of 4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is KSYOJCOZGLUOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11-12(2)19-20-15(11)17(21)18-16(14-8-9-22-10-14)13-6-4-3-5-7-13/h3-7,14,16H,8-10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide?
4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[oxolan-3-yl(phenyl)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 127738817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).