N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide

C27H40FN5O — CID 46080767

IUPACN-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide
SMILESCc1nn(-c2cccc(F)c2)c(N2CCN(C(C)C)CC2)c1CN(C(=O)C1CCCC1)C(C)C
InChIInChI=1S/C27H40FN5O/c1-19(2)30-13-15-31(16-14-30)26-25(18-32(20(3)4)27(34)22-9-6-7-10-22)21(5)29-33(26)24-12-8-11-23(28)17-24/h8,11-12,17,19-20,22H,6-7,9-10,13-16,18H2,1-5H3
InChIKeyPKLUTKIUHWYIFP-UHFFFAOYSA-N
MW469.65 g/mol
LogP4.78
Rot. Bonds7

About N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide (PubChem CID 46080767) has the molecular formula C27H40FN5O and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide
PubChem CID46080767
Molecular FormulaC27H40FN5O
Molecular Weight469.65 g/mol
Exact Mass469.32
IUPAC NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide
SMILESCc1nn(-c2cccc(F)c2)c(N2CCN(C(C)C)CC2)c1CN(C(=O)C1CCCC1)C(C)C
InChIInChI=1S/C27H40FN5O/c1-19(2)30-13-15-31(16-14-30)26-25(18-32(20(3)4)27(34)22-9-6-7-10-22)21(5)29-33(26)24-12-8-11-23(28)17-24/h8,11-12,17,19-20,22H,6-7,9-10,13-16,18H2,1-5H3
InChIKeyPKLUTKIUHWYIFP-UHFFFAOYSA-N
XLogP4.78
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-yldodecanamide
CID 42877818
3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876686
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 46079291
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 46080417
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide
CID 93008899
3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876685
3-cyclopentyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46078967
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 46080403
N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide
CID 46079410
3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
CID 46080806
3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
CID 46080794
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-methoxybenzamide
CID 46079403

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide (CID 46080767) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide is Cc1nn(-c2cccc(F)c2)c(N2CCN(C(C)C)CC2)c1CN(C(=O)C1CCCC1)C(C)C.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide?
The InChIKey is PKLUTKIUHWYIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN5O/c1-19(2)30-13-15-31(16-14-30)26-25(18-32(20(3)4)27(34)22-9-6-7-10-22)21(5)29-33(26)24-12-8-11-23(28)17-24/h8,11-12,17,19-20,22H,6-7,9-10,13-16,18H2,1-5H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide?
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide has a molecular weight of 469.65 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclopentanecarboxamide is sourced from PubChem (CID 46080767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).