1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide

C18H20BrN5O2 — CID 19328139

IUPAC1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
SMILESCc1cnn(CCCNC(=O)c2ccn(COc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C18H20BrN5O2/c1-14-11-21-23(12-14)9-2-8-20-18(25)17-7-10-24(22-17)13-26-16-5-3-15(19)4-6-16/h3-7,10-12H,2,8-9,13H2,1H3,(H,20,25)
InChIKeyDVCJGZBHOZPXGM-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.01
Rot. Bonds8

About 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide

1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide (PubChem CID 19328139) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
PubChem CID19328139
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
SMILESCc1cnn(CCCNC(=O)c2ccn(COc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C18H20BrN5O2/c1-14-11-21-23(12-14)9-2-8-20-18(25)17-7-10-24(22-17)13-26-16-5-3-15(19)4-6-16/h3-7,10-12H,2,8-9,13H2,1H3,(H,20,25)
InChIKeyDVCJGZBHOZPXGM-UHFFFAOYSA-N
XLogP3.01
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19328190
N-[3-(4-methylpyrazol-1-yl)propyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19328136
2-[3-[3-(4-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500273
1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19272514
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276356
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide
CID 19296548
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280381
1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19404021
1-[(4-bromophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272527
4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396359
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271206
N-[3-(4-chloropyrazol-1-yl)propyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270945

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide (CID 19328139) is 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide is Cc1cnn(CCCNC(=O)c2ccn(COc3ccc(Br)cc3)n2)c1.
What is the InChIKey of 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide?
The InChIKey is DVCJGZBHOZPXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-14-11-21-23(12-14)9-2-8-20-18(25)17-7-10-24(22-17)13-26-16-5-3-15(19)4-6-16/h3-7,10-12H,2,8-9,13H2,1H3,(H,20,25).
What are the key properties of 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide?
1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide has a molecular weight of 418.30 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19328139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).