1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea

C24H34FN5O3S — CID 97186468

IUPAC1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)NC2CCN(Cc3ccc(F)cc3)CC2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C24H34FN5O3S/c1-24(2,3)21-14-22(30(28-21)20-10-13-34(32,33)16-20)27-23(31)26-19-8-11-29(12-9-19)15-17-4-6-18(25)7-5-17/h4-7,14,19-20H,8-13,15-16H2,1-3H3,(H2,26,27,31)/t20-/m0/s1
InChIKeyZJGKCHHFIKSOGP-FQEVSTJZSA-N
MW491.63 g/mol
LogP3.47
Rot. Bonds5

About 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea

1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea (PubChem CID 97186468) has the molecular formula C24H34FN5O3S and a molecular weight of 491.63 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea
PubChem CID97186468
Molecular FormulaC24H34FN5O3S
Molecular Weight491.63 g/mol
Exact Mass491.24
IUPAC Name1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)NC2CCN(Cc3ccc(F)cc3)CC2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C24H34FN5O3S/c1-24(2,3)21-14-22(30(28-21)20-10-13-34(32,33)16-20)27-23(31)26-19-8-11-29(12-9-19)15-17-4-6-18(25)7-5-17/h4-7,14,19-20H,8-13,15-16H2,1-3H3,(H2,26,27,31)/t20-/m0/s1
InChIKeyZJGKCHHFIKSOGP-FQEVSTJZSA-N
XLogP3.47
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 97209201
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
CID 97028513
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
CID 42940634
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
CID 35785568
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
CID 33365027
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3-fluorophenoxy)acetamide
CID 18158700
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]pentanamide
CID 35785548
2,2-difluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide
CID 158389196
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
CID 30282998
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43042288
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 18146956

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea (CID 97186468) is 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea is CC(C)(C)c1cc(NC(=O)NC2CCN(Cc3ccc(F)cc3)CC2)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea?
The InChIKey is ZJGKCHHFIKSOGP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H34FN5O3S/c1-24(2,3)21-14-22(30(28-21)20-10-13-34(32,33)16-20)27-23(31)26-19-8-11-29(12-9-19)15-17-4-6-18(25)7-5-17/h4-7,14,19-20H,8-13,15-16H2,1-3H3,(H2,26,27,31)/t20-/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea?
1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea has a molecular weight of 491.63 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 97186468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).