1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea

C23H28FN5O — CID 60547300

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)NCCCN(C)c1ccccc1F
InChIInChI=1S/C23H28FN5O/c1-17-20(18(2)29(27-17)19-10-5-4-6-11-19)16-26-23(30)25-14-9-15-28(3)22-13-8-7-12-21(22)24/h4-8,10-13H,9,14-16H2,1-3H3,(H2,25,26,30)
InChIKeyXTAOZFUKCJTGHH-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.95
Rot. Bonds8

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea (PubChem CID 60547300) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea
PubChem CID60547300
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)NCCCN(C)c1ccccc1F
InChIInChI=1S/C23H28FN5O/c1-17-20(18(2)29(27-17)19-10-5-4-6-11-19)16-26-23(30)25-14-9-15-28(3)22-13-8-7-12-21(22)24/h4-8,10-13H,9,14-16H2,1-3H3,(H2,25,26,30)
InChIKeyXTAOZFUKCJTGHH-UHFFFAOYSA-N
XLogP3.95
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 86994167
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)propyl]urea
CID 60543579
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-fluorophenoxy)propanamide
CID 134013923
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoro-4-methylbenzamide
CID 8531507
4-(3,5-dimethyl-4-propylpyrazol-1-yl)-N-[3-(N-methylanilino)propyl]benzamide
CID 44762148
1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 60547328
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111337856
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(1-hydroxypentan-3-yl)urea
CID 111454097
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699804
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952035

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea (CID 60547300) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NCCCN(C)c1ccccc1F.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea?
The InChIKey is XTAOZFUKCJTGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-17-20(18(2)29(27-17)19-10-5-4-6-11-19)16-26-23(30)25-14-9-15-28(3)22-13-8-7-12-21(22)24/h4-8,10-13H,9,14-16H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea has a molecular weight of 409.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(2-fluoro-N-methylanilino)propyl]urea is sourced from PubChem (CID 60547300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).