1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C25H25ClN6O — CID 156512527

IUPAC1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(-c3ccnc(C)c3)c(-c3c(Cl)ccc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C25H25ClN6O/c1-4-22(33)31-11-8-18(9-12-31)32-16(3)23(25(30-32)17-7-10-27-15(2)13-17)24-19-14-28-29-21(19)6-5-20(24)26/h4-7,10,13-14,18H,1,8-9,11-12H2,2-3H3,(H,28,29)
InChIKeyMLOFGWPWELQUDN-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.11
Rot. Bonds4

About 1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 156512527) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID156512527
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(-c3ccnc(C)c3)c(-c3c(Cl)ccc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C25H25ClN6O/c1-4-22(33)31-11-8-18(9-12-31)32-16(3)23(25(30-32)17-7-10-27-15(2)13-17)24-19-14-28-29-21(19)6-5-20(24)26/h4-7,10,13-14,18H,1,8-9,11-12H2,2-3H3,(H,28,29)
InChIKeyMLOFGWPWELQUDN-UHFFFAOYSA-N
XLogP5.11
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(2-methyl-1,3-dihydroisoindol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 156512506
1-[6-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 156792269
5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carbonitrile
CID 156512417
1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 174275752
1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[3-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 156512481
1-[4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-[(2-methoxyethylamino)methyl]phenyl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 156512574
CID 156792383
CID 156792383
1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 167264942
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-isoquinolin-6-yl-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166026463
1-[4-[4-(5,6-dichloro-1H-indazol-4-yl)-3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 167265594
1-[4-[5-(5-methyl-1H-indazol-4-yl)indol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 135280527
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166026466

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 156512527) is 1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(-c3ccnc(C)c3)c(-c3c(Cl)ccc4[nH]ncc34)c2C)CC1.
What is the InChIKey of 1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MLOFGWPWELQUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-4-22(33)31-11-8-18(9-12-31)32-16(3)23(25(30-32)17-7-10-27-15(2)13-17)24-19-14-28-29-21(19)6-5-20(24)26/h4-7,10,13-14,18H,1,8-9,11-12H2,2-3H3,(H,28,29).
What are the key properties of 1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 460.97 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-chloro-1H-indazol-4-yl)-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156512527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).