[(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone

C30H34N6O — CID 92892013

IUPAC[(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc3c(N4CCC[C@@H](C(=O)N5CCN(c6ccccc6)CC5)C4)nccn3n2)cc1C
InChIInChI=1S/C30H34N6O/c1-22-10-11-24(19-23(22)2)27-20-28-29(31-12-14-36(28)32-27)35-13-6-7-25(21-35)30(37)34-17-15-33(16-18-34)26-8-4-3-5-9-26/h3-5,8-12,14,19-20,25H,6-7,13,15-18,21H2,1-2H3/t25-/m1/s1
InChIKeyDQVIGFMIWHTYIN-RUZDIDTESA-N
MW494.64 g/mol
LogP4.58
Rot. Bonds4

About [(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone

[(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 92892013) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is [(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID92892013
Molecular FormulaC30H34N6O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC Name[(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc3c(N4CCC[C@@H](C(=O)N5CCN(c6ccccc6)CC5)C4)nccn3n2)cc1C
InChIInChI=1S/C30H34N6O/c1-22-10-11-24(19-23(22)2)27-20-28-29(31-12-14-36(28)32-27)35-13-6-7-25(21-35)30(37)34-17-15-33(16-18-34)26-8-4-3-5-9-26/h3-5,8-12,14,19-20,25H,6-7,13,15-18,21H2,1-2H3/t25-/m1/s1
InChIKeyDQVIGFMIWHTYIN-RUZDIDTESA-N
XLogP4.58
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 92892013) is [(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1ccc(-c2cc3c(N4CCC[C@@H](C(=O)N5CCN(c6ccccc6)CC5)C4)nccn3n2)cc1C.
What is the InChIKey of [(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is DQVIGFMIWHTYIN-RUZDIDTESA-N. The full InChI is InChI=1S/C30H34N6O/c1-22-10-11-24(19-23(22)2)27-20-28-29(31-12-14-36(28)32-27)35-13-6-7-25(21-35)30(37)34-17-15-33(16-18-34)26-8-4-3-5-9-26/h3-5,8-12,14,19-20,25H,6-7,13,15-18,21H2,1-2H3/t25-/m1/s1.
What are the key properties of [(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 494.64 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 92892013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).