2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone

C24H22ClN5O — CID 149296271

IUPAC2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone
SMILESCCc1cncc(C(=O)Cc2cnc(-c3cc(-c4cnn(C)c4)ccc3Cl)cn2)c1C
InChIInChI=1S/C24H22ClN5O/c1-4-16-9-26-12-21(15(16)2)24(31)8-19-11-28-23(13-27-19)20-7-17(5-6-22(20)25)18-10-29-30(3)14-18/h5-7,9-14H,4,8H2,1-3H3
InChIKeyXVVUSGIYGNXMKX-UHFFFAOYSA-N
MW431.93 g/mol
LogP4.89
Rot. Bonds6

About 2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone

2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone (PubChem CID 149296271) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone
PubChem CID149296271
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone
SMILESCCc1cncc(C(=O)Cc2cnc(-c3cc(-c4cnn(C)c4)ccc3Cl)cn2)c1C
InChIInChI=1S/C24H22ClN5O/c1-4-16-9-26-12-21(15(16)2)24(31)8-19-11-28-23(13-27-19)20-7-17(5-6-22(20)25)18-10-29-30(3)14-18/h5-7,9-14H,4,8H2,1-3H3
InChIKeyXVVUSGIYGNXMKX-UHFFFAOYSA-N
XLogP4.89
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tradipitant
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US9586948, Example 29
CID 117873092
US9586948, Example 31
CID 117873210
3-(4-chlorophenyl)-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 2316520
(1-Benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 16284604
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7-chloro-8-methyl-N-[3-(5-methyl-1H-pyrazol-1-yl)propyl]-2-(pyridin-2-yl)quinoline-4-carboxamide
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{4-amino-2-[1-(3,5-bis-trifluoromethyl-benzyl)-5-phenyl-1H-[1,2,3]triazol-4-yl]-pyridin-3-yl}-(2-chloro-phenyl)-methanone
CID 10175375
N-(5-(2-chloro-5-(1-methyl-1H-pyrazol-4-yl)phenyl)pyrazin-2-yl)-5-ethyl-4-methylnicotinamide
CID 70978056
N-(5-(2-chloro-5-(1-methyl-1H-pyrazol-4-yl)phenyl)pyrazin-2-yl)-4-methylnicotinamide
CID 70979533
N-(5-(2-chloro-5-(1,5-dimethyl-1H-pyrazol-4-yl)phenyl)pyrazin-2-yl)-4-methylnicotinamide
CID 71010057
5-chloro-N-(5-(2-chloro-5-(1-methyl-1H-pyrazol-4-yl)phenyl)pyrazin-2-yl)-4-methylnicotinamide
CID 71010059

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone?
The IUPAC name of 2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone (CID 149296271) is 2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone is CCc1cncc(C(=O)Cc2cnc(-c3cc(-c4cnn(C)c4)ccc3Cl)cn2)c1C.
What is the InChIKey of 2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone?
The InChIKey is XVVUSGIYGNXMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-4-16-9-26-12-21(15(16)2)24(31)8-19-11-28-23(13-27-19)20-7-17(5-6-22(20)25)18-10-29-30(3)14-18/h5-7,9-14H,4,8H2,1-3H3.
What are the key properties of 2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone?
2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone has a molecular weight of 431.93 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-5-(1-methylpyrazol-4-yl)phenyl]pyrazin-2-yl]-1-(5-ethyl-4-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 149296271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).