1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide

C27H35N5O2 — CID 44532765

IUPAC1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(-c3ccc(C(C)(C)C)cc3)nc2C)cc1N1CCN(C)CC1
InChIInChI=1S/C27H35N5O2/c1-19-23(18-32(29-19)22-10-7-20(8-11-22)27(2,3)4)26(33)28-21-9-12-25(34-6)24(17-21)31-15-13-30(5)14-16-31/h7-12,17-18H,13-16H2,1-6H3,(H,28,33)
InChIKeyCFJZWGZVLLDTRK-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.49
Rot. Bonds5

About 1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide

1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide (PubChem CID 44532765) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide
PubChem CID44532765
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(-c3ccc(C(C)(C)C)cc3)nc2C)cc1N1CCN(C)CC1
InChIInChI=1S/C27H35N5O2/c1-19-23(18-32(29-19)22-10-7-20(8-11-22)27(2,3)4)26(33)28-21-9-12-25(34-6)24(17-21)31-15-13-30(5)14-16-31/h7-12,17-18H,13-16H2,1-6H3,(H,28,33)
InChIKeyCFJZWGZVLLDTRK-UHFFFAOYSA-N
XLogP4.49
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(5-methyl-1-phenyl-1H-pyrazol-4-yl)formamido]propanamide
CID 23648343
N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)H-pyrazolo[1,5-a]pyridine-3-carboxamide
CID 11057969
N-(4-methoxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850331
N-(2,4-dimethoxyphenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850902
[4-(4-fluorophenyl)piperazino][1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanone
CID 2812819
2,5-Dihydro-2-(4-methoxyphenyl)-7-phenyl-4H-pyrazolo(3,4-d)pyridazin-4-one
CID 6409092
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
[4-(2-Methoxyphenyl)-1-piperidinyl]-(5-methyl-1-phenyl-4-pyrazolyl)methanone
CID 2810968
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087333
1-[4-(difluoromethoxy)phenyl]-3-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442268
1-(2-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide (CID 44532765) is 1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide is COc1ccc(NC(=O)c2cn(-c3ccc(C(C)(C)C)cc3)nc2C)cc1N1CCN(C)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is CFJZWGZVLLDTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-19-23(18-32(29-19)22-10-7-20(8-11-22)27(2,3)4)26(33)28-21-9-12-25(34-6)24(17-21)31-15-13-30(5)14-16-31/h7-12,17-18H,13-16H2,1-6H3,(H,28,33).
What are the key properties of 1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide?
1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 44532765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).