1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid

C18H17N3O3 — CID 166718894

IUPAC1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(Cn2cc(C(=O)O)cn2)ccc1CN1CC2C=C2C1=O
InChIInChI=1S/C18H17N3O3/c1-11-4-12(7-21-10-15(6-19-21)18(23)24)2-3-13(11)8-20-9-14-5-16(14)17(20)22/h2-6,10,14H,7-9H2,1H3,(H,23,24)
InChIKeyXKRLXZOORGEFKM-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.84
Rot. Bonds5

About 1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid

1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 166718894) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID166718894
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(Cn2cc(C(=O)O)cn2)ccc1CN1CC2C=C2C1=O
InChIInChI=1S/C18H17N3O3/c1-11-4-12(7-21-10-15(6-19-21)18(23)24)2-3-13(11)8-20-9-14-5-16(14)17(20)22/h2-6,10,14H,7-9H2,1H3,(H,23,24)
InChIKeyXKRLXZOORGEFKM-UHFFFAOYSA-N
XLogP1.84
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 174752138
1-[[3-chloro-4-(2-methoxy-2-oxoethyl)phenyl]methyl]pyrazole-4-carboxylic acid
CID 171090516
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
1-[[2-methyl-6-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
CID 175835146
4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
CID 114485641
1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]-2-methylphenyl]methyl]pyrazole-4-carboxamide
CID 174752216
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
1-[[6-[(1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
CID 140932725
1-[[3,5-dimethyl-4-(pyridin-2-ylmethyl)phenyl]methyl]pyrazole-4-carboxylic acid
CID 171090685
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
CID 156826513
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
CID 43565278

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid (CID 166718894) is 1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid is Cc1cc(Cn2cc(C(=O)O)cn2)ccc1CN1CC2C=C2C1=O.
What is the InChIKey of 1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is XKRLXZOORGEFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-4-12(7-21-10-15(6-19-21)18(23)24)2-3-13(11)8-20-9-14-5-16(14)17(20)22/h2-6,10,14H,7-9H2,1H3,(H,23,24).
What are the key properties of 1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid?
1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-4-[(2-oxo-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl)methyl]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 166718894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).