1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea

C14H16FN5O2 — CID 86835872

IUPAC1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea
SMILESCCc1c(C(=O)NNC(=O)NC)cnn1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN5O2/c1-3-12-11(13(21)18-19-14(22)16-2)8-17-20(12)10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,18,21)(H2,16,19,22)
InChIKeyGKFMMVPAJLVHBM-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.15
Rot. Bonds3

About 1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea

1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea (PubChem CID 86835872) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is 1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea.

Molecular Properties

Compound Name1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea
PubChem CID86835872
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Name1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea
SMILESCCc1c(C(=O)NNC(=O)NC)cnn1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN5O2/c1-3-12-11(13(21)18-19-14(22)16-2)8-17-20(12)10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,18,21)(H2,16,19,22)
InChIKeyGKFMMVPAJLVHBM-UHFFFAOYSA-N
XLogP1.15
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-N'-(2-fluorobenzoyl)-1-(4-fluorophenyl)pyrazole-4-carbohydrazide
CID 31891063
5-ethyl-1-(4-fluorophenyl)-N'-(2-hydroxybenzoyl)pyrazole-4-carbohydrazide
CID 31978367
3-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119176883
N-(3-aminopropyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119406144
N-[(2S)-1-aminopropan-2-yl]-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide;hydrochloride
CID 120506558
methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate
CID 87040238
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 56815923
N-(3-ethoxypropyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 31889145
2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241427
5-ethyl-N-(3-ethylphenyl)-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 31887301
1-ethyl-N'-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]-2-methylbenzimidazole-5-carbohydrazide
CID 46589011
N'-benzoyl-5-ethyl-1-(4-methylphenyl)pyrazole-4-carbohydrazide
CID 46582435

Frequently Asked Questions

What is the IUPAC name of 1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea?
The IUPAC name of 1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea (CID 86835872) is 1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea.
What is the SMILES notation for 1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea?
The canonical SMILES for 1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea is CCc1c(C(=O)NNC(=O)NC)cnn1-c1ccc(F)cc1.
What is the InChIKey of 1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea?
The InChIKey is GKFMMVPAJLVHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2/c1-3-12-11(13(21)18-19-14(22)16-2)8-17-20(12)10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,18,21)(H2,16,19,22).
What are the key properties of 1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea?
1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea has a molecular weight of 305.31 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylurea is sourced from PubChem (CID 86835872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).