1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid

C15H19ClN6O4 — CID 19470867

IUPAC1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1c(Cl)c(C(=O)NCCNC(=O)CCn2ccc(C(=O)O)n2)nn1C
InChIInChI=1S/C15H19ClN6O4/c1-9-12(16)13(20-21(9)2)14(24)18-6-5-17-11(23)4-8-22-7-3-10(19-22)15(25)26/h3,7H,4-6,8H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)
InChIKeySWBGTSCOXURYET-UHFFFAOYSA-N
MW382.81 g/mol
LogP0.21
Rot. Bonds8

About 1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470867) has the molecular formula C15H19ClN6O4 and a molecular weight of 382.81 g/mol. Its IUPAC name is 1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470867
Molecular FormulaC15H19ClN6O4
Molecular Weight382.81 g/mol
Exact Mass382.12
IUPAC Name1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1c(Cl)c(C(=O)NCCNC(=O)CCn2ccc(C(=O)O)n2)nn1C
InChIInChI=1S/C15H19ClN6O4/c1-9-12(16)13(20-21(9)2)14(24)18-6-5-17-11(23)4-8-22-7-3-10(19-22)15(25)26/h3,7H,4-6,8H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)
InChIKeySWBGTSCOXURYET-UHFFFAOYSA-N
XLogP0.21
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1,5-dimethyl-N-[2-(propanoylamino)ethyl]pyrazole-3-carboxamide
CID 44823734
1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470648
2-[4-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500814
1-[3-[[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470768
N-(2-methoxyethyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555927
1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid
CID 19470585
N-(3-methoxypropyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19559507
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624167
1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470518
1-[3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470622
3-[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19623635
1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470831

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470867) is 1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1c(Cl)c(C(=O)NCCNC(=O)CCn2ccc(C(=O)O)n2)nn1C.
What is the InChIKey of 1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is SWBGTSCOXURYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6O4/c1-9-12(16)13(20-21(9)2)14(24)18-6-5-17-11(23)4-8-22-7-3-10(19-22)15(25)26/h3,7H,4-6,8H2,1-2H3,(H,17,23)(H,18,24)(H,25,26).
What are the key properties of 1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 382.81 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).