1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea

C21H24F2N6O — CID 42873167

IUPAC1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea
SMILESCN(C)CCCNC(=O)Nc1c(-c2ccccc2)nn(-c2cc(F)ccc2F)c1N
InChIInChI=1S/C21H24F2N6O/c1-28(2)12-6-11-25-21(30)26-19-18(14-7-4-3-5-8-14)27-29(20(19)24)17-13-15(22)9-10-16(17)23/h3-5,7-10,13H,6,11-12,24H2,1-2H3,(H2,25,26,30)
InChIKeyLMNKPGKMLOXGST-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.47
Rot. Bonds7

About 1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea

1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea (PubChem CID 42873167) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea.

Molecular Properties

Compound Name1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea
PubChem CID42873167
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea
SMILESCN(C)CCCNC(=O)Nc1c(-c2ccccc2)nn(-c2cc(F)ccc2F)c1N
InChIInChI=1S/C21H24F2N6O/c1-28(2)12-6-11-25-21(30)26-19-18(14-7-4-3-5-8-14)27-29(20(19)24)17-13-15(22)9-10-16(17)23/h3-5,7-10,13H,6,11-12,24H2,1-2H3,(H2,25,26,30)
InChIKeyLMNKPGKMLOXGST-UHFFFAOYSA-N
XLogP3.47
TPSA88.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-amino-3-tert-butyl-1-(2,5-difluorophenyl)pyrazol-4-yl]-3-(3-phenylpropyl)urea
CID 42684906
phenyl N-[5-amino-3-(4-chlorophenyl)-1-(2,5-difluorophenyl)pyrazol-4-yl]carbamate
CID 42684864
1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
CID 42873178
1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea
CID 42685093
N-[[2-(2,5-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 46993845
3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 82812445
1-[3-(dimethylamino)propyl]-3-pyridin-2-ylurea
CID 47237954
1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea
CID 42685232
1-[3-(N-methylanilino)propyl]-3-(1-methylpyrazol-3-yl)urea
CID 60616962
1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543085
1-(5-amino-1-benzyl-3-phenylpyrazol-4-yl)-3-(2-phenoxyethyl)urea
CID 42873129
N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-4-phenylpiperazine-1-carboxamide
CID 42685121

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea?
The IUPAC name of 1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea (CID 42873167) is 1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea.
What is the SMILES notation for 1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea?
The canonical SMILES for 1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea is CN(C)CCCNC(=O)Nc1c(-c2ccccc2)nn(-c2cc(F)ccc2F)c1N.
What is the InChIKey of 1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea?
The InChIKey is LMNKPGKMLOXGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-28(2)12-6-11-25-21(30)26-19-18(14-7-4-3-5-8-14)27-29(20(19)24)17-13-15(22)9-10-16(17)23/h3-5,7-10,13H,6,11-12,24H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea?
1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea has a molecular weight of 414.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea is sourced from PubChem (CID 42873167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).