5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

C17H18ClN3O3 — CID 138028538

IUPAC5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)N(Cc1ccccc1Cl)CC1CC1
InChIInChI=1S/C17H18ClN3O3/c1-20-15(13(8-19-20)17(23)24)16(22)21(9-11-6-7-11)10-12-4-2-3-5-14(12)18/h2-5,8,11H,6-7,9-10H2,1H3,(H,23,24)
InChIKeyLFBNDCKHHWQJIX-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.82
Rot. Bonds6

About 5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 138028538) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID138028538
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)N(Cc1ccccc1Cl)CC1CC1
InChIInChI=1S/C17H18ClN3O3/c1-20-15(13(8-19-20)17(23)24)16(22)21(9-11-6-7-11)10-12-4-2-3-5-14(12)18/h2-5,8,11H,6-7,9-10H2,1H3,(H,23,24)
InChIKeyLFBNDCKHHWQJIX-UHFFFAOYSA-N
XLogP2.82
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 138028538) is 5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C(=O)N(Cc1ccccc1Cl)CC1CC1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is LFBNDCKHHWQJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-20-15(13(8-19-20)17(23)24)16(22)21(9-11-6-7-11)10-12-4-2-3-5-14(12)18/h2-5,8,11H,6-7,9-10H2,1H3,(H,23,24).
What are the key properties of 5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 347.80 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl-(cyclopropylmethyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 138028538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).