(1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C18H27N7O — CID 70768570

IUPAC(1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCCC(c3nnc(CN4CCCC4)n3C)C2)cn1
InChIInChI=1S/C18H27N7O/c1-22-11-15(10-19-22)18(26)25-9-5-6-14(12-25)17-21-20-16(23(17)2)13-24-7-3-4-8-24/h10-11,14H,3-9,12-13H2,1-2H3
InChIKeyCVLMWALWWDZABG-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.16
Rot. Bonds4

About (1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 70768570) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID70768570
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name(1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCn1cc(C(=O)N2CCCC(c3nnc(CN4CCCC4)n3C)C2)cn1
InChIInChI=1S/C18H27N7O/c1-22-11-15(10-19-22)18(26)25-9-5-6-14(12-25)17-21-20-16(23(17)2)13-24-7-3-4-8-24/h10-11,14H,3-9,12-13H2,1-2H3
InChIKeyCVLMWALWWDZABG-UHFFFAOYSA-N
XLogP1.16
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 70768570) is (1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is Cn1cc(C(=O)N2CCCC(c3nnc(CN4CCCC4)n3C)C2)cn1.
What is the InChIKey of (1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is CVLMWALWWDZABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-22-11-15(10-19-22)18(26)25-9-5-6-14(12-25)17-21-20-16(23(17)2)13-24-7-3-4-8-24/h10-11,14H,3-9,12-13H2,1-2H3.
What are the key properties of (1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 357.46 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 70768570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).