1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea

C20H28FN5O — CID 118792353

IUPAC1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea
SMILESCN(CCN1CCCCCC1)C(=O)Nc1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C20H28FN5O/c1-24(11-12-25-9-4-2-3-5-10-25)20(27)23-19-14-22-26(16-19)15-17-7-6-8-18(21)13-17/h6-8,13-14,16H,2-5,9-12,15H2,1H3,(H,23,27)
InChIKeyVQFZMEOWYFUCPT-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.41
Rot. Bonds6

About 1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea

1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea (PubChem CID 118792353) has the molecular formula C20H28FN5O and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea
PubChem CID118792353
Molecular FormulaC20H28FN5O
Molecular Weight373.48 g/mol
Exact Mass373.23
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea
SMILESCN(CCN1CCCCCC1)C(=O)Nc1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C20H28FN5O/c1-24(11-12-25-9-4-2-3-5-10-25)20(27)23-19-14-22-26(16-19)15-17-7-6-8-18(21)13-17/h6-8,13-14,16H,2-5,9-12,15H2,1H3,(H,23,27)
InChIKeyVQFZMEOWYFUCPT-UHFFFAOYSA-N
XLogP3.41
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid
CID 63208896
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526559
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534484
4-fluoro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338140
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262034
2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
CID 39853418
1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 3461195
(2R)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 126442227
(2S)-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 126442228
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2,6-dimethoxybenzamide
CID 19336532
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 72925424
4-bromo-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-5-carboxamide
CID 19475123

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea (CID 118792353) is 1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea is CN(CCN1CCCCCC1)C(=O)Nc1cnn(Cc2cccc(F)c2)c1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea?
The InChIKey is VQFZMEOWYFUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O/c1-24(11-12-25-9-4-2-3-5-10-25)20(27)23-19-14-22-26(16-19)15-17-7-6-8-18(21)13-17/h6-8,13-14,16H,2-5,9-12,15H2,1H3,(H,23,27).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea?
1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea has a molecular weight of 373.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylurea is sourced from PubChem (CID 118792353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).