N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide

C25H29ClFN5O — CID 56836249

IUPACN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1cc(CNC(=O)N2CCN(c3ccccc3F)CC2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H29ClFN5O/c1-25(2,3)23-16-20(32(29-23)19-8-6-7-18(26)15-19)17-28-24(33)31-13-11-30(12-14-31)22-10-5-4-9-21(22)27/h4-10,15-16H,11-14,17H2,1-3H3,(H,28,33)
InChIKeyDCZGUGYPFICKKL-UHFFFAOYSA-N
MW469.99 g/mol
LogP4.99
Rot. Bonds4

About N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide

N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 56836249) has the molecular formula C25H29ClFN5O and a molecular weight of 469.99 g/mol. Its IUPAC name is N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID56836249
Molecular FormulaC25H29ClFN5O
Molecular Weight469.99 g/mol
Exact Mass469.20
IUPAC NameN-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1cc(CNC(=O)N2CCN(c3ccccc3F)CC2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C25H29ClFN5O/c1-25(2,3)23-16-20(32(29-23)19-8-6-7-18(26)15-19)17-28-24(33)31-13-11-30(12-14-31)22-10-5-4-9-21(22)27/h4-10,15-16H,11-14,17H2,1-3H3,(H,28,33)
InChIKeyDCZGUGYPFICKKL-UHFFFAOYSA-N
XLogP4.99
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide (CID 56836249) is N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide is CC(C)(C)c1cc(CNC(=O)N2CCN(c3ccccc3F)CC2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is DCZGUGYPFICKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O/c1-25(2,3)23-16-20(32(29-23)19-8-6-7-18(26)15-19)17-28-24(33)31-13-11-30(12-14-31)22-10-5-4-9-21(22)27/h4-10,15-16H,11-14,17H2,1-3H3,(H,28,33).
What are the key properties of N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide?
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 469.99 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 56836249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).