1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea

C22H20FN5O — CID 22580589

IUPAC1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea
SMILESCc1nn(-c2ccccc2)c(-n2cccc2)c1CNC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H20FN5O/c1-16-20(15-24-22(29)25-18-11-9-17(23)10-12-18)21(27-13-5-6-14-27)28(26-16)19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H2,24,25,29)
InChIKeyWRSFOQIWDZYXTB-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.43
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea

1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea (PubChem CID 22580589) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea
PubChem CID22580589
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea
SMILESCc1nn(-c2ccccc2)c(-n2cccc2)c1CNC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H20FN5O/c1-16-20(15-24-22(29)25-18-11-9-17(23)10-12-18)21(27-13-5-6-14-27)28(26-16)19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H2,24,25,29)
InChIKeyWRSFOQIWDZYXTB-UHFFFAOYSA-N
XLogP4.43
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(5-pyrazoyl)urea derivative 1
CID 90168931
N-cyclohexyl-1-(2,4-difluorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768480
N-cyclohexyl-1-(2,4-difluorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 24768483
1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-[4-(Pyridin-3-Yl)phenyl]urea
CID 71695585
N-(2-cyclohex-1-en-1-ylethyl)-1-{[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
CID 3242249
N-Cyclopentyl-1-(2,4-difluorophenyl)-4-methyl-5-(1Hpyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 45482293
N-Cycloheptyl-1-(2,4-difluorophenyl)-4-methyl-5-(1Hpyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 45482298
2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 155184073
1-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[[(3S)-1-methylpyrrolidin-3-yl]methyl]urea
CID 92044693
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118380869
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 118380890
1-[(1R)-1-phenylethyl]-3-(3-pyrrolidin-1-yl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 118380987

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea (CID 22580589) is 1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea is Cc1nn(-c2ccccc2)c(-n2cccc2)c1CNC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea?
The InChIKey is WRSFOQIWDZYXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-16-20(15-24-22(29)25-18-11-9-17(23)10-12-18)21(27-13-5-6-14-27)28(26-16)19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H2,24,25,29).
What are the key properties of 1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea?
1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea has a molecular weight of 389.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 22580589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).