N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide

C23H27N7O — CID 10916745

IUPACN-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2CCN(C/C=C/c3cnn(-c4ncccn4)c3C)CC2)c1
InChIInChI=1S/C23H27N7O/c1-18-20(17-26-30(18)23-24-9-5-10-25-23)6-4-11-28-12-14-29(15-13-28)22-8-3-7-21(16-22)27-19(2)31/h3-10,16-17H,11-15H2,1-2H3,(H,27,31)/b6-4+
InChIKeyAFHCKENXQIHOSE-GQCTYLIASA-N
MW417.52 g/mol
LogP2.76
Rot. Bonds6

About N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide

N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide (PubChem CID 10916745) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide
PubChem CID10916745
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC NameN-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2CCN(C/C=C/c3cnn(-c4ncccn4)c3C)CC2)c1
InChIInChI=1S/C23H27N7O/c1-18-20(17-26-30(18)23-24-9-5-10-25-23)6-4-11-28-12-14-29(15-13-28)22-8-3-7-21(16-22)27-19(2)31/h3-10,16-17H,11-15H2,1-2H3,(H,27,31)/b6-4+
InChIKeyAFHCKENXQIHOSE-GQCTYLIASA-N
XLogP2.76
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(E)-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidine;hydrochloride
CID 22097378
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrazine;hydrochloride
CID 70027768
2-[4-[(E)-3-[4-(3-chlorophenyl)piperazin-1-yl]prop-1-enyl]-3-methylpyrazol-1-yl]pyrimidine
CID 11430365
formaldehyde;N-[3-[4-[4-(methylamino)butyl]piperazin-1-yl]phenyl]acetamide;1,4-xylene
CID 142930555
6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 18545440
methyl 3-[4-[3-[1-(2-aminopyrimidin-4-yl)-5-methylpyrazol-4-yl]prop-2-enyl]piperazin-1-yl]-5-fluorobenzoate;hydrochloride
CID 70027775
6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18545439
N-(3-acetamidophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030558
1-[3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
CID 70027176
N-[3-[4-[4-(dimethylamino)butyl]piperazin-1-yl]phenyl]acetamide
CID 142930531
4-N,4-N-dimethyl-6-[5-methyl-4-[3-(4-pyridin-3-ylpiperazin-1-yl)prop-1-enyl]pyrazol-1-yl]pyrimidine-2,4-diamine
CID 70030458
N-(3-acetamidophenyl)-4-(4-ethylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208668

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide (CID 10916745) is N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(N2CCN(C/C=C/c3cnn(-c4ncccn4)c3C)CC2)c1.
What is the InChIKey of N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide?
The InChIKey is AFHCKENXQIHOSE-GQCTYLIASA-N. The full InChI is InChI=1S/C23H27N7O/c1-18-20(17-26-30(18)23-24-9-5-10-25-23)6-4-11-28-12-14-29(15-13-28)22-8-3-7-21(16-22)27-19(2)31/h3-10,16-17H,11-15H2,1-2H3,(H,27,31)/b6-4+.
What are the key properties of N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide?
N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide has a molecular weight of 417.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(E)-3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)prop-2-enyl]piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 10916745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).