1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

C25H26BrN5O4 — CID 19272431

IUPAC1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3ccn(COc4ccc(Br)cc4)n3)cn2)cc1OCC
InChIInChI=1S/C25H26BrN5O4/c1-3-33-23-10-5-18(13-24(23)34-4-2)15-31-16-20(14-27-31)28-25(32)22-11-12-30(29-22)17-35-21-8-6-19(26)7-9-21/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,32)
InChIKeyPCYKWHHZLPMDJQ-UHFFFAOYSA-N
MW540.42 g/mol
LogP4.98
Rot. Bonds11

About 1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19272431) has the molecular formula C25H26BrN5O4 and a molecular weight of 540.42 g/mol. Its IUPAC name is 1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
PubChem CID19272431
Molecular FormulaC25H26BrN5O4
Molecular Weight540.42 g/mol
Exact Mass539.12
IUPAC Name1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3ccn(COc4ccc(Br)cc4)n3)cn2)cc1OCC
InChIInChI=1S/C25H26BrN5O4/c1-3-33-23-10-5-18(13-24(23)34-4-2)15-31-16-20(14-27-31)28-25(32)22-11-12-30(29-22)17-35-21-8-6-19(26)7-9-21/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,32)
InChIKeyPCYKWHHZLPMDJQ-UHFFFAOYSA-N
XLogP4.98
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19404021
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19404073
1-[(4-bromophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272527
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19404050
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19401856
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276356
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280381
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide
CID 19274836
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277281
N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19273300
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271887
1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470734

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (CID 19272431) is 1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is CCOc1ccc(Cn2cc(NC(=O)c3ccn(COc4ccc(Br)cc4)n3)cn2)cc1OCC.
What is the InChIKey of 1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
The InChIKey is PCYKWHHZLPMDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O4/c1-3-33-23-10-5-18(13-24(23)34-4-2)15-31-16-20(14-27-31)28-25(32)22-11-12-30(29-22)17-35-21-8-6-19(26)7-9-21/h5-14,16H,3-4,15,17H2,1-2H3,(H,28,32).
What are the key properties of 1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 540.42 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19272431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).