1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea

C22H29FN4O — CID 52989736

IUPAC1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea
SMILESCN(CCCCCC1CC(c2cccc(F)c2)NN1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H29FN4O/c1-27(22(28)24-19-11-4-2-5-12-19)14-7-3-6-13-20-16-21(26-25-20)17-9-8-10-18(23)15-17/h2,4-5,8-12,15,20-21,25-26H,3,6-7,13-14,16H2,1H3,(H,24,28)
InChIKeyYDKFXTLNGBDTIE-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.46
Rot. Bonds8

About 1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea

1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea (PubChem CID 52989736) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea
PubChem CID52989736
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea
SMILESCN(CCCCCC1CC(c2cccc(F)c2)NN1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H29FN4O/c1-27(22(28)24-19-11-4-2-5-12-19)14-7-3-6-13-20-16-21(26-25-20)17-9-8-10-18(23)15-17/h2,4-5,8-12,15,20-21,25-26H,3,6-7,13-14,16H2,1H3,(H,24,28)
InChIKeyYDKFXTLNGBDTIE-UHFFFAOYSA-N
XLogP4.46
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylcarbamoyl]amino]methyl]-N-propylbenzamide
CID 52986799
5-bromo-N-[2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 134063038
2-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl-methylamino]-3H-quinazolin-4-one
CID 137268439
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-N-methylpropanamide
CID 134063036
N-[3-[5-(3-fluorophenyl)pyrazolidin-3-yl]propyl]-N-methyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 134008181
N-(3-fluorophenyl)-5-phenylpyrazolidine-3-carboxamide
CID 74713535
2-(3,5-difluorophenyl)-N-methyl-N-[(5-phenylpyrazolidin-3-yl)methyl]acetamide
CID 133129551
1-(3-bromopropyl)-1-methyl-3-phenylurea
CID 106441527
2-[(4-fluorophenyl)carbamoyl-methylamino]-N-phenylacetamide
CID 134121107
1-ethyl-3-(3-fluorophenyl)-1-methylurea
CID 115603508
3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid
CID 122012276
1-methyl-3-phenyl-1-(2-piperidin-4-ylethyl)urea
CID 54945242

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea (CID 52989736) is 1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea is CN(CCCCCC1CC(c2cccc(F)c2)NN1)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea?
The InChIKey is YDKFXTLNGBDTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-27(22(28)24-19-11-4-2-5-12-19)14-7-3-6-13-20-16-21(26-25-20)17-9-8-10-18(23)15-17/h2,4-5,8-12,15,20-21,25-26H,3,6-7,13-14,16H2,1H3,(H,24,28).
What are the key properties of 1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea?
1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea has a molecular weight of 384.50 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(3-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 52989736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).