1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C27H28F3N5O2 — CID 164577937

IUPAC1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/C27H28F3N5O2/c1-18-15-24(25(36)31-22-9-7-21(8-10-22)27(28,29)30)32-35(18)17-19-3-2-4-23(16-19)33-11-13-34(14-12-33)26(37)20-5-6-20/h2-4,7-10,15-16,20H,5-6,11-14,17H2,1H3,(H,31,36)
InChIKeyODXBKEDGMKYXEZ-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.57
Rot. Bonds6

About 1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 164577937) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID164577937
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/C27H28F3N5O2/c1-18-15-24(25(36)31-22-9-7-21(8-10-22)27(28,29)30)32-35(18)17-19-3-2-4-23(16-19)33-11-13-34(14-12-33)26(37)20-5-6-20/h2-4,7-10,15-16,20H,5-6,11-14,17H2,1H3,(H,31,36)
InChIKeyODXBKEDGMKYXEZ-UHFFFAOYSA-N
XLogP4.57
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 164577937) is 1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1.
What is the InChIKey of 1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is ODXBKEDGMKYXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-18-15-24(25(36)31-22-9-7-21(8-10-22)27(28,29)30)32-35(18)17-19-3-2-4-23(16-19)33-11-13-34(14-12-33)26(37)20-5-6-20/h2-4,7-10,15-16,20H,5-6,11-14,17H2,1H3,(H,31,36).
What are the key properties of 1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 164577937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).