N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide

C26H31N5O — CID 71624525

IUPACN-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H31N5O/c1-19-17-23(29-16-12-24(18-29)30-14-3-5-20(30)2)10-11-25(19)28-26(32)21-6-8-22(9-7-21)31-15-4-13-27-31/h4,6-11,13,15,17,20,24H,3,5,12,14,16,18H2,1-2H3,(H,28,32)
InChIKeyHOWBQLKTQUEXHG-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.50
Rot. Bonds5

About N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide

N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide (PubChem CID 71624525) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide
PubChem CID71624525
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC NameN-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H31N5O/c1-19-17-23(29-16-12-24(18-29)30-14-3-5-20(30)2)10-11-25(19)28-26(32)21-6-8-22(9-7-21)31-15-4-13-27-31/h4,6-11,13,15,17,20,24H,3,5,12,14,16,18H2,1-2H3,(H,28,32)
InChIKeyHOWBQLKTQUEXHG-UHFFFAOYSA-N
XLogP4.50
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide (CID 71624525) is N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide is Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is HOWBQLKTQUEXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-19-17-23(29-16-12-24(18-29)30-14-3-5-20(30)2)10-11-25(19)28-26(32)21-6-8-22(9-7-21)31-15-4-13-27-31/h4,6-11,13,15,17,20,24H,3,5,12,14,16,18H2,1-2H3,(H,28,32).
What are the key properties of N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide?
N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 429.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 71624525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).