5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one

C28H34ClN7O2 — CID 167265889

IUPAC5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
SMILESC=CC(=O)N1CCC(n2nc(N3CCC4C(=O)N(C)CC4C3)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C28H34ClN7O2/c1-5-23(37)34-9-6-19(7-10-34)36-17(3)24(25-21-13-30-31-22(21)12-16(2)26(25)29)27(32-36)35-11-8-20-18(15-35)14-33(4)28(20)38/h5,12-13,18-20H,1,6-11,14-15H2,2-4H3,(H,30,31)
InChIKeyZZEPMWXOSYMNMX-UHFFFAOYSA-N
MW536.08 g/mol
LogP3.96
Rot. Bonds4

About 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one

5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 167265889) has the molecular formula C28H34ClN7O2 and a molecular weight of 536.08 g/mol. Its IUPAC name is 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
PubChem CID167265889
Molecular FormulaC28H34ClN7O2
Molecular Weight536.08 g/mol
Exact Mass535.25
IUPAC Name5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one
SMILESC=CC(=O)N1CCC(n2nc(N3CCC4C(=O)N(C)CC4C3)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C28H34ClN7O2/c1-5-23(37)34-9-6-19(7-10-34)36-17(3)24(25-21-13-30-31-22(21)12-16(2)26(25)29)27(32-36)35-11-8-20-18(15-35)14-33(4)28(20)38/h5,12-13,18-20H,1,6-11,14-15H2,2-4H3,(H,30,31)
InChIKeyZZEPMWXOSYMNMX-UHFFFAOYSA-N
XLogP3.96
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one (CID 167265889) is 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one is C=CC(=O)N1CCC(n2nc(N3CCC4C(=O)N(C)CC4C3)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1.
What is the InChIKey of 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?
The InChIKey is ZZEPMWXOSYMNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O2/c1-5-23(37)34-9-6-19(7-10-34)36-17(3)24(25-21-13-30-31-22(21)12-16(2)26(25)29)27(32-36)35-11-8-20-18(15-35)14-33(4)28(20)38/h5,12-13,18-20H,1,6-11,14-15H2,2-4H3,(H,30,31).
What are the key properties of 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one?
5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 536.08 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-3-yl]-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 167265889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).