1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid

C14H18ClN5O3 — CID 19470790

IUPAC1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCn1ncc(Cl)c1CN(C)C(=O)CCn1ccc(C(=O)O)n1
InChIInChI=1S/C14H18ClN5O3/c1-3-20-12(10(15)8-16-20)9-18(2)13(21)5-7-19-6-4-11(17-19)14(22)23/h4,6,8H,3,5,7,9H2,1-2H3,(H,22,23)
InChIKeyCHCZMQUBLXECFD-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.50
Rot. Bonds7

About 1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470790) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470790
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCn1ncc(Cl)c1CN(C)C(=O)CCn1ccc(C(=O)O)n1
InChIInChI=1S/C14H18ClN5O3/c1-3-20-12(10(15)8-16-20)9-18(2)13(21)5-7-19-6-4-11(17-19)14(22)23/h4,6,8H,3,5,7,9H2,1-2H3,(H,22,23)
InChIKeyCHCZMQUBLXECFD-UHFFFAOYSA-N
XLogP1.50
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470787
1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19621899
1-[2-[(2-ethylpyrazol-3-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624221
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19464597
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylbutanamide
CID 19460723
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(4-chloro-3-methylphenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278680
3-(4-chloro-3-methylpyrazol-1-yl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylpropanamide
CID 19558392
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19460615
1-[3-[[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470895
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-[(2-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278351
N-[(1-ethylpyrazol-3-yl)methyl]-3-(4-iodo-5-methylpyrazol-1-yl)-N-methylpropanamide
CID 19558406
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19460813

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470790) is 1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid is CCn1ncc(Cl)c1CN(C)C(=O)CCn1ccc(C(=O)O)n1.
What is the InChIKey of 1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is CHCZMQUBLXECFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3/c1-3-20-12(10(15)8-16-20)9-18(2)13(21)5-7-19-6-4-11(17-19)14(22)23/h4,6,8H,3,5,7,9H2,1-2H3,(H,22,23).
What are the key properties of 1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 339.78 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).