1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide

C25H30ClN7O2 — CID 92706523

IUPAC1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide
SMILESCc1nnc(N2CCC[C@H](C(=O)N3CCC(C(N)=O)CC3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C25H30ClN7O2/c1-15-21-16(2)33(20-7-5-19(26)6-8-20)30-22(21)24(29-28-15)32-11-3-4-18(14-32)25(35)31-12-9-17(10-13-31)23(27)34/h5-8,17-18H,3-4,9-14H2,1-2H3,(H2,27,34)/t18-/m0/s1
InChIKeyZQFRIPHHVMSUFC-SFHVURJKSA-N
MW496.02 g/mol
LogP3.03
Rot. Bonds4

About 1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide

1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide (PubChem CID 92706523) has the molecular formula C25H30ClN7O2 and a molecular weight of 496.02 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide
PubChem CID92706523
Molecular FormulaC25H30ClN7O2
Molecular Weight496.02 g/mol
Exact Mass495.21
IUPAC Name1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide
SMILESCc1nnc(N2CCC[C@H](C(=O)N3CCC(C(N)=O)CC3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C25H30ClN7O2/c1-15-21-16(2)33(20-7-5-19(26)6-8-20)30-22(21)24(29-28-15)32-11-3-4-18(14-32)25(35)31-12-9-17(10-13-31)23(27)34/h5-8,17-18H,3-4,9-14H2,1-2H3,(H2,27,34)/t18-/m0/s1
InChIKeyZQFRIPHHVMSUFC-SFHVURJKSA-N
XLogP3.03
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide (CID 92706523) is 1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide is Cc1nnc(N2CCC[C@H](C(=O)N3CCC(C(N)=O)CC3)C2)c2nn(-c3ccc(Cl)cc3)c(C)c12.
What is the InChIKey of 1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is ZQFRIPHHVMSUFC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30ClN7O2/c1-15-21-16(2)33(20-7-5-19(26)6-8-20)30-22(21)24(29-28-15)32-11-3-4-18(14-32)25(35)31-12-9-17(10-13-31)23(27)34/h5-8,17-18H,3-4,9-14H2,1-2H3,(H2,27,34)/t18-/m0/s1.
What are the key properties of 1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide?
1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 496.02 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92706523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).