1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C17H19N3O3 — CID 99699804

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C17H19N3O3/c1-11-14(10-18-15(21)17(8-9-17)16(22)23)12(2)20(19-11)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyUIKKMCPHUYTMED-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.97
Rot. Bonds5

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 99699804) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID99699804
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C17H19N3O3/c1-11-14(10-18-15(21)17(8-9-17)16(22)23)12(2)20(19-11)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyUIKKMCPHUYTMED-UHFFFAOYSA-N
XLogP1.97
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907001
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120618533
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78810090
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473347
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 134013955
2-amino-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(oxan-4-yl)acetamide
CID 120784550
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-oxo-4-phenylbutanamide
CID 134013965
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 87000312
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75795860
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 86994167

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 99699804) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is UIKKMCPHUYTMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-14(10-18-15(21)17(8-9-17)16(22)23)12(2)20(19-11)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 99699804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).