3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea

C25H37FN6O — CID 46080806

IUPAC3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
SMILESCCN1CCN(c2c(CN(C(=O)NC(C)(C)C)C3CC3)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C25H37FN6O/c1-6-29-12-14-30(15-13-29)23-22(17-31(20-10-11-20)24(33)27-25(3,4)5)18(2)28-32(23)21-9-7-8-19(26)16-21/h7-9,16,20H,6,10-15,17H2,1-5H3,(H,27,33)
InChIKeyDZEJFNLDPADDBO-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.93
Rot. Bonds6

About 3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea

3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea (PubChem CID 46080806) has the molecular formula C25H37FN6O and a molecular weight of 456.61 g/mol. Its IUPAC name is 3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
PubChem CID46080806
Molecular FormulaC25H37FN6O
Molecular Weight456.61 g/mol
Exact Mass456.30
IUPAC Name3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
SMILESCCN1CCN(c2c(CN(C(=O)NC(C)(C)C)C3CC3)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C25H37FN6O/c1-6-29-12-14-30(15-13-29)23-22(17-31(20-10-11-20)24(33)27-25(3,4)5)18(2)28-32(23)21-9-7-8-19(26)16-21/h7-9,16,20H,6,10-15,17H2,1-5H3,(H,27,33)
InChIKeyDZEJFNLDPADDBO-UHFFFAOYSA-N
XLogP3.93
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876686
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide
CID 93008899
3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
CID 46080794
3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea
CID 46079322
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 46079291
N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 46080843
3-cyclopentyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46078967
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42877042
3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876685
2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide
CID 46080700
N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide
CID 46079410
N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide
CID 42876647

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea?
The IUPAC name of 3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea (CID 46080806) is 3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea?
The canonical SMILES for 3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea is CCN1CCN(c2c(CN(C(=O)NC(C)(C)C)C3CC3)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of 3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea?
The InChIKey is DZEJFNLDPADDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN6O/c1-6-29-12-14-30(15-13-29)23-22(17-31(20-10-11-20)24(33)27-25(3,4)5)18(2)28-32(23)21-9-7-8-19(26)16-21/h7-9,16,20H,6,10-15,17H2,1-5H3,(H,27,33).
What are the key properties of 3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea?
3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea has a molecular weight of 456.61 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea is sourced from PubChem (CID 46080806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).