cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H21N3O3 — CID 122065323

IUPACcis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H21N3O3/c1-18(2)14(15(18)17(23)24)16(22)19-8-13-9-20-21(11-13)10-12-6-4-3-5-7-12/h3-7,9,11,14-15H,8,10H2,1-2H3,(H,19,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyZVUWYTWCLZTLEK-CABCVRRESA-N
MW327.38 g/mol
LogP1.90
Rot. Bonds6

About cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065323) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065323
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namecis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H21N3O3/c1-18(2)14(15(18)17(23)24)16(22)19-8-13-9-20-21(11-13)10-12-6-4-3-5-7-12/h3-7,9,11,14-15H,8,10H2,1-2H3,(H,19,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyZVUWYTWCLZTLEK-CABCVRRESA-N
XLogP1.90
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122099583
cis-(1R,3S)-2,2-dimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122065237
3-amino-N-[(1-benzylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119728085
N-[(1-benzylpyrazol-4-yl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79353122
(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345
N-[(1-benzylpyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 86990135
2-amino-N-[(1-benzylpyrazol-4-yl)methyl]pentanamide
CID 119291880
N-[(1-benzylpyrazol-4-yl)methyl]-2-azaspiro[4.4]nonane-4-carboxamide
CID 167882397
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
N-[(1-benzylpyrazol-4-yl)methyl]-1-methylcyclopropan-1-amine
CID 115635172
1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 56818896

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065323) is cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is ZVUWYTWCLZTLEK-CABCVRRESA-N. The full InChI is InChI=1S/C18H21N3O3/c1-18(2)14(15(18)17(23)24)16(22)19-8-13-9-20-21(11-13)10-12-6-4-3-5-7-12/h3-7,9,11,14-15H,8,10H2,1-2H3,(H,19,22)(H,23,24)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).