N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide

C38H48ClN3O2 — CID 3685469

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(C)cc2C)c(C(C)(C)CC)c1
InChIInChI=1S/C38H48ClN3O2/c1-9-37(5,6)28-18-20-35(30(24-28)38(7,8)10-2)44-22-14-13-21-40-36(43)34-25-32(29-15-11-12-16-31(29)39)41-42(34)33-19-17-26(3)23-27(33)4/h11-12,15-20,23-25H,9-10,13-14,21-22H2,1-8H3,(H,40,43)
InChIKeyVVWGIVZSMYVCGO-UHFFFAOYSA-N
MW614.27 g/mol
LogP9.77
Rot. Bonds13

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide (PubChem CID 3685469) has the molecular formula C38H48ClN3O2 and a molecular weight of 614.27 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide
PubChem CID3685469
Molecular FormulaC38H48ClN3O2
Molecular Weight614.27 g/mol
Exact Mass613.34
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(C)cc2C)c(C(C)(C)CC)c1
InChIInChI=1S/C38H48ClN3O2/c1-9-37(5,6)28-18-20-35(30(24-28)38(7,8)10-2)44-22-14-13-21-40-36(43)34-25-32(29-15-11-12-16-31(29)39)41-42(34)33-19-17-26(3)23-27(33)4/h11-12,15-20,23-25H,9-10,13-14,21-22H2,1-8H3,(H,40,43)
InChIKeyVVWGIVZSMYVCGO-UHFFFAOYSA-N
XLogP9.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.27
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide
CID 42660554
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42761784
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
CID 91696288
3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)-N-(2-morpholin-4-ylethyl)pyrazole-5-carboxamide
CID 4527273
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-1-(2,5-dimethylphenyl)pyrazole-5-carboxamide
CID 42759423
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide
CID 20680169
N-[(2S)-butan-2-yl]-1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
CID 7271774
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 42659793
1-(2,4-dimethylphenyl)-N,3-bis(2-fluorophenyl)pyrazole-5-carboxamide
CID 3957723
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
CID 14028667

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide (CID 3685469) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(C)cc2C)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide?
The InChIKey is VVWGIVZSMYVCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN3O2/c1-9-37(5,6)28-18-20-35(30(24-28)38(7,8)10-2)44-22-14-13-21-40-36(43)34-25-32(29-15-11-12-16-31(29)39)41-42(34)33-19-17-26(3)23-27(33)4/h11-12,15-20,23-25H,9-10,13-14,21-22H2,1-8H3,(H,40,43).
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide has a molecular weight of 614.27 g/mol, XLogP of 9.77, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3685469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).