(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone

C20H31N7O — CID 31043951

IUPAC(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone
SMILESCc1n[nH]c(C)c1C(=O)N1CCC(n2cc(CN3CCCC3(C)C)nn2)CC1
InChIInChI=1S/C20H31N7O/c1-14-18(15(2)22-21-14)19(28)25-10-6-17(7-11-25)27-13-16(23-24-27)12-26-9-5-8-20(26,3)4/h13,17H,5-12H2,1-4H3,(H,21,22)
InChIKeyRKEGBABJFQUBCV-UHFFFAOYSA-N
MW385.52 g/mol
LogP2.47
Rot. Bonds4

About (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone

(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 31043951) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone
PubChem CID31043951
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone
SMILESCc1n[nH]c(C)c1C(=O)N1CCC(n2cc(CN3CCCC3(C)C)nn2)CC1
InChIInChI=1S/C20H31N7O/c1-14-18(15(2)22-21-14)19(28)25-10-6-17(7-11-25)27-13-16(23-24-27)12-26-9-5-8-20(26,3)4/h13,17H,5-12H2,1-4H3,(H,21,22)
InChIKeyRKEGBABJFQUBCV-UHFFFAOYSA-N
XLogP2.47
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone (CID 31043951) is (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone is Cc1n[nH]c(C)c1C(=O)N1CCC(n2cc(CN3CCCC3(C)C)nn2)CC1.
What is the InChIKey of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is RKEGBABJFQUBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-14-18(15(2)22-21-14)19(28)25-10-6-17(7-11-25)27-13-16(23-24-27)12-26-9-5-8-20(26,3)4/h13,17H,5-12H2,1-4H3,(H,21,22).
What are the key properties of (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone?
(3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 385.52 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 31043951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).