(4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone

C14H22ClN5O — CID 118771032

IUPAC(4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
SMILESCc1[nH]nc(C(=O)N2CCC(N3CCN(C)CC3)C2)c1Cl
InChIInChI=1S/C14H22ClN5O/c1-10-12(15)13(17-16-10)14(21)20-4-3-11(9-20)19-7-5-18(2)6-8-19/h11H,3-9H2,1-2H3,(H,16,17)
InChIKeyCJQXTKNQNCKEJS-UHFFFAOYSA-N
MW311.82 g/mol
LogP0.83
Rot. Bonds2

About (4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone

(4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 118771032) has the molecular formula C14H22ClN5O and a molecular weight of 311.82 g/mol. Its IUPAC name is (4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
PubChem CID118771032
Molecular FormulaC14H22ClN5O
Molecular Weight311.82 g/mol
Exact Mass311.15
IUPAC Name(4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
SMILESCc1[nH]nc(C(=O)N2CCC(N3CCN(C)CC3)C2)c1Cl
InChIInChI=1S/C14H22ClN5O/c1-10-12(15)13(17-16-10)14(21)20-4-3-11(9-20)19-7-5-18(2)6-8-19/h11H,3-9H2,1-2H3,(H,16,17)
InChIKeyCJQXTKNQNCKEJS-UHFFFAOYSA-N
XLogP0.83
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone (CID 118771032) is (4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone is Cc1[nH]nc(C(=O)N2CCC(N3CCN(C)CC3)C2)c1Cl.
What is the InChIKey of (4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is CJQXTKNQNCKEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O/c1-10-12(15)13(17-16-10)14(21)20-4-3-11(9-20)19-7-5-18(2)6-8-19/h11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of (4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone?
(4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 311.82 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methyl-1H-pyrazol-3-yl)-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118771032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).