3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid

C14H18ClN5O3 — CID 19491990

IUPAC3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1nn(CCNC(=O)c2ccnn2CCC(=O)O)c(C)c1Cl
InChIInChI=1S/C14H18ClN5O3/c1-9-13(15)10(2)19(18-9)8-6-16-14(23)11-3-5-17-20(11)7-4-12(21)22/h3,5H,4,6-8H2,1-2H3,(H,16,23)(H,21,22)
InChIKeyDWPNUZUTHHSGRL-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.25
Rot. Bonds7

About 3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid

3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19491990) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19491990
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1nn(CCNC(=O)c2ccnn2CCC(=O)O)c(C)c1Cl
InChIInChI=1S/C14H18ClN5O3/c1-9-13(15)10(2)19(18-9)8-6-16-14(23)11-3-5-17-20(11)7-4-12(21)22/h3,5H,4,6-8H2,1-2H3,(H,16,23)(H,21,22)
InChIKeyDWPNUZUTHHSGRL-UHFFFAOYSA-N
XLogP1.25
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[2-[(1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19491969
2-[5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19487635
3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490113
5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19496057
3-[5-[[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491983
3-[5-[(4-methyl-2-pyridinyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19489957
2-(2-carboxyethyl)pyrazole-3-carboxylic acid
CID 19494074
3-[5-(furan-2-ylmethylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19490099
3-[5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19490092
2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500222
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19543724
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490016

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid (CID 19491990) is 3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid is Cc1nn(CCNC(=O)c2ccnn2CCC(=O)O)c(C)c1Cl.
What is the InChIKey of 3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is DWPNUZUTHHSGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3/c1-9-13(15)10(2)19(18-9)8-6-16-14(23)11-3-5-17-20(11)7-4-12(21)22/h3,5H,4,6-8H2,1-2H3,(H,16,23)(H,21,22).
What are the key properties of 3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid?
3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 339.78 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19491990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).