4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide

C18H20BrN5O — CID 19266221

IUPAC4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C)n(Cc2cccc(NC(=O)c3nn(C)c(C)c3Br)c2)n1
InChIInChI=1S/C18H20BrN5O/c1-11-8-12(2)24(21-11)10-14-6-5-7-15(9-14)20-18(25)17-16(19)13(3)23(4)22-17/h5-9H,10H2,1-4H3,(H,20,25)
InChIKeyRVTHCKUPYXLYHA-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.60
Rot. Bonds4

About 4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide

4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 19266221) has the molecular formula C18H20BrN5O and a molecular weight of 402.30 g/mol. Its IUPAC name is 4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID19266221
Molecular FormulaC18H20BrN5O
Molecular Weight402.30 g/mol
Exact Mass401.09
IUPAC Name4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C)n(Cc2cccc(NC(=O)c3nn(C)c(C)c3Br)c2)n1
InChIInChI=1S/C18H20BrN5O/c1-11-8-12(2)24(21-11)10-14-6-5-7-15(9-14)20-18(25)17-16(19)13(3)23(4)22-17/h5-9H,10H2,1-4H3,(H,20,25)
InChIKeyRVTHCKUPYXLYHA-UHFFFAOYSA-N
XLogP3.60
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474017
3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]propanamide
CID 19565653
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetamide
CID 19520059
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(2R)-2-hydroxy-3-methylbutyl]urea
CID 95775635
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-ethylbutanediamide
CID 146087761
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263670
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514551
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266265
trans-(1S,2S)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 95617250
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetamide
CID 19525235
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide
CID 19486450
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 19513939

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide (CID 19266221) is 4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide is Cc1cc(C)n(Cc2cccc(NC(=O)c3nn(C)c(C)c3Br)c2)n1.
What is the InChIKey of 4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is RVTHCKUPYXLYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O/c1-11-8-12(2)24(21-11)10-14-6-5-7-15(9-14)20-18(25)17-16(19)13(3)23(4)22-17/h5-9H,10H2,1-4H3,(H,20,25).
What are the key properties of 4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide?
4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 402.30 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 19266221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).