1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide

C17H20ClN3O2 — CID 111744567

IUPAC1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2cccc(Cl)c2)cc1C(=O)NCC1(O)CCC1
InChIInChI=1S/C17H20ClN3O2/c1-12-15(16(22)19-11-17(23)6-3-7-17)10-21(20-12)9-13-4-2-5-14(18)8-13/h2,4-5,8,10,23H,3,6-7,9,11H2,1H3,(H,19,22)
InChIKeyPHJASYHGHVFKDJ-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.54
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide

1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 111744567) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide
PubChem CID111744567
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2cccc(Cl)c2)cc1C(=O)NCC1(O)CCC1
InChIInChI=1S/C17H20ClN3O2/c1-12-15(16(22)19-11-17(23)6-3-7-17)10-21(20-12)9-13-4-2-5-14(18)8-13/h2,4-5,8,10,23H,3,6-7,9,11H2,1H3,(H,19,22)
InChIKeyPHJASYHGHVFKDJ-UHFFFAOYSA-N
XLogP2.54
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-amino-2-phenylethyl]-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 99815533
4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 171854591
1-[(3-chlorophenyl)methyl]-3,4-dimethylpyrazole
CID 143458745
ethyl 4-[1-[(3-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-2,4-dioxobutanoate
CID 70014300
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474947
3-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 107097792
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474875
N-[(1-hydroxycyclobutyl)methyl]-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 111445693
1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
CID 167828326
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 111331403
3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63278823
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide (CID 111744567) is 1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2cccc(Cl)c2)cc1C(=O)NCC1(O)CCC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is PHJASYHGHVFKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12-15(16(22)19-11-17(23)6-3-7-17)10-21(20-12)9-13-4-2-5-14(18)8-13/h2,4-5,8,10,23H,3,6-7,9,11H2,1H3,(H,19,22).
What are the key properties of 1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide?
1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 333.82 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-N-[(1-hydroxycyclobutyl)methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 111744567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).