6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide

C21H25ClN8O3 — CID 122472125

IUPAC6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide
SMILESCn1cc(NC(=O)c2cccc(-c3cnn(CCCl)c3)n2)c(C(=O)NCC2CNCCO2)n1
InChIInChI=1S/C21H25ClN8O3/c1-29-13-18(19(28-29)21(32)24-11-15-10-23-6-8-33-15)27-20(31)17-4-2-3-16(26-17)14-9-25-30(12-14)7-5-22/h2-4,9,12-13,15,23H,5-8,10-11H2,1H3,(H,24,32)(H,27,31)
InChIKeyGQNODYUPAHJVKR-UHFFFAOYSA-N
MW472.94 g/mol
LogP0.89
Rot. Bonds8

About 6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide

6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide (PubChem CID 122472125) has the molecular formula C21H25ClN8O3 and a molecular weight of 472.94 g/mol. Its IUPAC name is 6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide
PubChem CID122472125
Molecular FormulaC21H25ClN8O3
Molecular Weight472.94 g/mol
Exact Mass472.17
IUPAC Name6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide
SMILESCn1cc(NC(=O)c2cccc(-c3cnn(CCCl)c3)n2)c(C(=O)NCC2CNCCO2)n1
InChIInChI=1S/C21H25ClN8O3/c1-29-13-18(19(28-29)21(32)24-11-15-10-23-6-8-33-15)27-20(31)17-4-2-3-16(26-17)14-9-25-30(12-14)7-5-22/h2-4,9,12-13,15,23H,5-8,10-11H2,1H3,(H,24,32)(H,27,31)
InChIKeyGQNODYUPAHJVKR-UHFFFAOYSA-N
XLogP0.89
TPSA127.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide
CID 122445315
4-[[6-[1-(6-aminohexyl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid
CID 122445367
4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
CID 140811378
1,5-dimethyl-N-[[(2R)-morpholin-2-yl]methyl]pyrazole-3-carboxamide
CID 143160987
2,6-dichloro-N-(morpholin-2-ylmethyl)benzamide
CID 113287074
N-[[(2R)-morpholin-2-yl]methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]benzamide
CID 126439822
N-[[(2R)-morpholin-2-yl]methyl]-2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 168858537
N-(morpholin-2-ylmethyl)pyridazine-4-carboxamide
CID 104671734
N-(6-cyclopropyl-2-methylindazol-5-yl)-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 118226676
6-(5-cyano-3-pyridinyl)-N-[1-methyl-3-(4-methyl-3,4-dihydropyridin-6-yl)pyrazol-4-yl]pyridine-2-carboxamide
CID 170000429
N-(morpholin-2-ylmethyl)pyrimidine-5-carboxamide
CID 102922356
N-[[(2S)-morpholin-2-yl]methyl]-4-[4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 126427910

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide (CID 122472125) is 6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide is Cn1cc(NC(=O)c2cccc(-c3cnn(CCCl)c3)n2)c(C(=O)NCC2CNCCO2)n1.
What is the InChIKey of 6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide?
The InChIKey is GQNODYUPAHJVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN8O3/c1-29-13-18(19(28-29)21(32)24-11-15-10-23-6-8-33-15)27-20(31)17-4-2-3-16(26-17)14-9-25-30(12-14)7-5-22/h2-4,9,12-13,15,23H,5-8,10-11H2,1H3,(H,24,32)(H,27,31).
What are the key properties of 6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide?
6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide has a molecular weight of 472.94 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-chloroethyl)pyrazol-4-yl]-N-[1-methyl-3-(morpholin-2-ylmethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 122472125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).