1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid

C17H16ClN5O3 — CID 19483009

IUPAC1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C17H16ClN5O3/c18-15-4-2-1-3-12(15)9-23-11-14(8-20-23)21-16(24)5-6-22-10-13(7-19-22)17(25)26/h1-4,7-8,10-11H,5-6,9H2,(H,21,24)(H,25,26)
InChIKeyMYDSUURVHSZRQX-UHFFFAOYSA-N
MW373.80 g/mol
LogP2.51
Rot. Bonds7

About 1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid

1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19483009) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19483009
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C17H16ClN5O3/c18-15-4-2-1-3-12(15)9-23-11-14(8-20-23)21-16(24)5-6-22-10-13(7-19-22)17(25)26/h1-4,7-8,10-11H,5-6,9H2,(H,21,24)(H,25,26)
InChIKeyMYDSUURVHSZRQX-UHFFFAOYSA-N
XLogP2.51
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524916
1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502809
1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482990
3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 53370702
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19554192
1-[(2-chlorophenyl)methyl]-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]pyrazole-4-carboxamide
CID 55963403
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476126
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19285438
3-(4-bromopyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19395555
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-methylbenzamide
CID 19397814

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19483009) is 1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid is O=C(CCn1cc(C(=O)O)cn1)Nc1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is MYDSUURVHSZRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c18-15-4-2-1-3-12(15)9-23-11-14(8-20-23)21-16(24)5-6-22-10-13(7-19-22)17(25)26/h1-4,7-8,10-11H,5-6,9H2,(H,21,24)(H,25,26).
What are the key properties of 1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 373.80 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19483009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).