1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole

C19H21ClN4 — CID 167804420

IUPAC1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole
SMILESClc1ccccc1Cn1cc(CN2CCCC2c2ccc[nH]2)cn1
InChIInChI=1S/C19H21ClN4/c20-17-6-2-1-5-16(17)14-24-13-15(11-22-24)12-23-10-4-8-19(23)18-7-3-9-21-18/h1-3,5-7,9,11,13,19,21H,4,8,10,12,14H2
InChIKeySSEMLODBWDNPTB-UHFFFAOYSA-N
MW340.86 g/mol
LogP4.25
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole

1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole (PubChem CID 167804420) has the molecular formula C19H21ClN4 and a molecular weight of 340.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole
PubChem CID167804420
Molecular FormulaC19H21ClN4
Molecular Weight340.86 g/mol
Exact Mass340.15
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole
SMILESClc1ccccc1Cn1cc(CN2CCCC2c2ccc[nH]2)cn1
InChIInChI=1S/C19H21ClN4/c20-17-6-2-1-5-16(17)14-24-13-15(11-22-24)12-23-10-4-8-19(23)18-7-3-9-21-18/h1-3,5-7,9,11,13,19,21H,4,8,10,12,14H2
InChIKeySSEMLODBWDNPTB-UHFFFAOYSA-N
XLogP4.25
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole (CID 167804420) is 1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole is Clc1ccccc1Cn1cc(CN2CCCC2c2ccc[nH]2)cn1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole?
The InChIKey is SSEMLODBWDNPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4/c20-17-6-2-1-5-16(17)14-24-13-15(11-22-24)12-23-10-4-8-19(23)18-7-3-9-21-18/h1-3,5-7,9,11,13,19,21H,4,8,10,12,14H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole?
1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole has a molecular weight of 340.86 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-[[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]pyrazole is sourced from PubChem (CID 167804420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).