N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide

C23H27N5O — CID 23728911

IUPACN-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-n4cccn4)cc3)cc2)CCN1
InChIInChI=1S/C23H27N5O/c1-18-16-27(15-13-24-18)17-19-4-8-21(9-5-19)26(2)23(29)20-6-10-22(11-7-20)28-14-3-12-25-28/h3-12,14,18,24H,13,15-17H2,1-2H3/t18-/m0/s1
InChIKeyJXKUXGZEOVGBTP-SFHVURJKSA-N
MW389.50 g/mol
LogP2.94
Rot. Bonds5

About N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide

N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide (PubChem CID 23728911) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide
PubChem CID23728911
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC NameN-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-n4cccn4)cc3)cc2)CCN1
InChIInChI=1S/C23H27N5O/c1-18-16-27(15-13-24-18)17-19-4-8-21(9-5-19)26(2)23(29)20-6-10-22(11-7-20)28-14-3-12-25-28/h3-12,14,18,24H,13,15-17H2,1-2H3/t18-/m0/s1
InChIKeyJXKUXGZEOVGBTP-SFHVURJKSA-N
XLogP2.94
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide (CID 23728911) is N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-n4cccn4)cc3)cc2)CCN1.
What is the InChIKey of N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is JXKUXGZEOVGBTP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5O/c1-18-16-27(15-13-24-18)17-19-4-8-21(9-5-19)26(2)23(29)20-6-10-22(11-7-20)28-14-3-12-25-28/h3-12,14,18,24H,13,15-17H2,1-2H3/t18-/m0/s1.
What are the key properties of N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide?
N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 389.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 23728911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).