1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid

C17H19ClN4O3 — CID 122010020

IUPAC1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCn1ccc(C(NC(=O)N2CCC(C(=O)O)C2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H19ClN4O3/c1-21-8-7-14(20-21)15(11-2-4-13(18)5-3-11)19-17(25)22-9-6-12(10-22)16(23)24/h2-5,7-8,12,15H,6,9-10H2,1H3,(H,19,25)(H,23,24)
InChIKeyJJEKGRDCOPXHCI-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.28
Rot. Bonds4

About 1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122010020) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122010020
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCn1ccc(C(NC(=O)N2CCC(C(=O)O)C2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H19ClN4O3/c1-21-8-7-14(20-21)15(11-2-4-13(18)5-3-11)19-17(25)22-9-6-12(10-22)16(23)24/h2-5,7-8,12,15H,6,9-10H2,1H3,(H,19,25)(H,23,24)
InChIKeyJJEKGRDCOPXHCI-UHFFFAOYSA-N
XLogP2.28
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122000934
1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009769
1-[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 127952794
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010844
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677629
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
1-[2-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 154842275
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
1-[[2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122008577

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122010020) is 1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid is Cn1ccc(C(NC(=O)N2CCC(C(=O)O)C2)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JJEKGRDCOPXHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-21-8-7-14(20-21)15(11-2-4-13(18)5-3-11)19-17(25)22-9-6-12(10-22)16(23)24/h2-5,7-8,12,15H,6,9-10H2,1H3,(H,19,25)(H,23,24).
What are the key properties of 1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 362.82 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122010020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).