N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide

C35H43ClN4O5 — CID 90654928

IUPACN-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide
SMILESCCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccc(Cl)c(OC)c3)cc2)nn1C
InChIInChI=1S/C35H43ClN4O5/c1-6-9-20-44-34-22-27(43-21-10-19-40(7-2)8-3)16-18-30(34)37-35(41)32-24-31(38-39(32)4)25-11-13-26(14-12-25)45-28-15-17-29(36)33(23-28)42-5/h11-18,22-24H,6-10,19-21H2,1-5H3,(H,37,41)
InChIKeyGKMSOZOEZOVMAK-UHFFFAOYSA-N
MW635.21 g/mol
LogP8.08
Rot. Bonds17

About N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide

N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide (PubChem CID 90654928) has the molecular formula C35H43ClN4O5 and a molecular weight of 635.21 g/mol. Its IUPAC name is N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide
PubChem CID90654928
Molecular FormulaC35H43ClN4O5
Molecular Weight635.21 g/mol
Exact Mass634.29
IUPAC NameN-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide
SMILESCCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccc(Cl)c(OC)c3)cc2)nn1C
InChIInChI=1S/C35H43ClN4O5/c1-6-9-20-44-34-22-27(43-21-10-19-40(7-2)8-3)16-18-30(34)37-35(41)32-24-31(38-39(32)4)25-11-13-26(14-12-25)45-28-15-17-29(36)33(23-28)42-5/h11-18,22-24H,6-10,19-21H2,1-5H3,(H,37,41)
InChIKeyGKMSOZOEZOVMAK-UHFFFAOYSA-N
XLogP8.08
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.21
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-1-butyl-5-[4-(4-chlorophenoxy)phenyl]pyrazole-3-carboxamide
CID 90670656
3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699089
N-[5-[2-(diethylamino)ethoxy]-2-methoxyphenyl]-4,6-bis(4-fluorophenyl)pyrimidine-2-carboxamide
CID 86305044
1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione
CID 156789863
N-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121088704
3-(4-methoxyphenyl)-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 42759669
N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane
CID 142805826
2-(dibutylamino)ethyl N-[4-[4-[2-(dibutylamino)ethoxycarbonylamino]-3-methoxyphenyl]-2-methoxyphenyl]carbamate
CID 59782292
3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82304555
4-butoxy-N-(2,4-dichlorophenyl)-3-methoxybenzamide
CID 26115429
3-[4-[2-butyl-4-[4-(4-chlorophenoxy)phenyl]imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 59699189
1-butyl-3-(2,4-dimethoxyphenyl)-1-methylurea
CID 23849485

Frequently Asked Questions

What is the IUPAC name of N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide (CID 90654928) is N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide is CCCCOc1cc(OCCCN(CC)CC)ccc1NC(=O)c1cc(-c2ccc(Oc3ccc(Cl)c(OC)c3)cc2)nn1C.
What is the InChIKey of N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is GKMSOZOEZOVMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN4O5/c1-6-9-20-44-34-22-27(43-21-10-19-40(7-2)8-3)16-18-30(34)37-35(41)32-24-31(38-39(32)4)25-11-13-26(14-12-25)45-28-15-17-29(36)33(23-28)42-5/h11-18,22-24H,6-10,19-21H2,1-5H3,(H,37,41).
What are the key properties of N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide?
N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 635.21 g/mol, XLogP of 8.08, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butoxy-4-[3-(diethylamino)propoxy]phenyl]-3-[4-(4-chloro-3-methoxyphenoxy)phenyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 90654928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).