3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride

C27H31Cl6N7O2 — CID 160922302

IUPAC3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride
SMILESCCCc1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCCl)c1cn(-c2cccnc2)nc1Cl.Cl.O=C(Cl)CCCl
InChIInChI=1S/C13H14Cl2N4O.C11H12ClN3.C3H4Cl2O.ClH/c1-2-18(12(20)5-6-14)11-9-19(17-13(11)15)10-4-3-7-16-8-10;1-2-4-9-8-15(14-11(9)12)10-5-3-6-13-7-10;4-2-1-3(5)6;/h3-4,7-9H,2,5-6H2,1H3;3,5-8H,2,4H2,1H3;1-2H2;1H
InChIKeyFKRSVQNSYLZREK-UHFFFAOYSA-N
MW698.31 g/mol
LogP7.58
Rot. Bonds10

About 3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride

3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride (PubChem CID 160922302) has the molecular formula C27H31Cl6N7O2 and a molecular weight of 698.31 g/mol. Its IUPAC name is 3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride
PubChem CID160922302
Molecular FormulaC27H31Cl6N7O2
Molecular Weight698.31 g/mol
Exact Mass695.07
IUPAC Name3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride
SMILESCCCc1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCCl)c1cn(-c2cccnc2)nc1Cl.Cl.O=C(Cl)CCCl
InChIInChI=1S/C13H14Cl2N4O.C11H12ClN3.C3H4Cl2O.ClH/c1-2-18(12(20)5-6-14)11-9-19(17-13(11)15)10-4-3-7-16-8-10;1-2-4-9-8-15(14-11(9)12)10-5-3-6-13-7-10;4-2-1-3(5)6;/h3-4,7-9H,2,5-6H2,1H3;3,5-8H,2,4H2,1H3;1-2H2;1H
InChIKeyFKRSVQNSYLZREK-UHFFFAOYSA-N
XLogP7.58
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.31
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(1-(4-(4-chloro-1H-pyrazol-1-yl)pyridin-3-yl)piperidin-4-yl)((3S)-3-fluoropyrrolidin-1-yl)methanone
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2-methyl-8-(4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 118450419
[1-[4-(4-Chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 118450482
[1-[4-(4-Chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 118450658
[1-[4-(4-Chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 118450696
[1-[4-(4-Chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 129066107
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[5-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1,1,1-trifluoro-5-oxopentan-3-yl]disulfanyl]-N-ethyl-5,5,5-trifluoropentanamide
CID 89884602
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 118022936
N-(3-chloro-1-(pyridin-3-yl)-1H-pyrazol-4-yl)-N-ethyl-1-(3,3,3-trifluoropropanoyl) piperidine-4-carboxamide
CID 118022995
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N'-ethyl-N-[(4-fluorophenyl)methyl]-N-methylbutanediamide
CID 118023328

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride?
The IUPAC name of 3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride (CID 160922302) is 3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride.
What is the SMILES notation for 3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride?
The canonical SMILES for 3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride is CCCc1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCCl)c1cn(-c2cccnc2)nc1Cl.Cl.O=C(Cl)CCCl.
What is the InChIKey of 3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride?
The InChIKey is FKRSVQNSYLZREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O.C11H12ClN3.C3H4Cl2O.ClH/c1-2-18(12(20)5-6-14)11-9-19(17-13(11)15)10-4-3-7-16-8-10;1-2-4-9-8-15(14-11(9)12)10-5-3-6-13-7-10;4-2-1-3(5)6;/h3-4,7-9H,2,5-6H2,1H3;3,5-8H,2,4H2,1H3;1-2H2;1H.
What are the key properties of 3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride?
3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride has a molecular weight of 698.31 g/mol, XLogP of 7.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide;3-chloropropanoyl chloride;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;hydrochloride is sourced from PubChem (CID 160922302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).