1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea

C22H30N4O — CID 40780378

IUPAC1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(C)C)cc3)c2C)C1
InChIInChI=1S/C22H30N4O/c1-6-23-22(27)24-19-10-7-18(13-19)21-15(4)25-26(16(21)5)20-11-8-17(9-12-20)14(2)3/h7-12,14,18-19H,6,13H2,1-5H3,(H2,23,24,27)/t18-,19-/m1/s1
InChIKeyQKXZFPFCHAMCDS-RTBURBONSA-N
MW366.51 g/mol
LogP4.34
Rot. Bonds5

About 1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea

1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea (PubChem CID 40780378) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea
PubChem CID40780378
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(C)C)cc3)c2C)C1
InChIInChI=1S/C22H30N4O/c1-6-23-22(27)24-19-10-7-18(13-19)21-15(4)25-26(16(21)5)20-11-8-17(9-12-20)14(2)3/h7-12,14,18-19H,6,13H2,1-5H3,(H2,23,24,27)/t18-,19-/m1/s1
InChIKeyQKXZFPFCHAMCDS-RTBURBONSA-N
XLogP4.34
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea?
The IUPAC name of 1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea (CID 40780378) is 1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea.
What is the SMILES notation for 1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea?
The canonical SMILES for 1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea is CCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(-c3ccc(C(C)C)cc3)c2C)C1.
What is the InChIKey of 1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea?
The InChIKey is QKXZFPFCHAMCDS-RTBURBONSA-N. The full InChI is InChI=1S/C22H30N4O/c1-6-23-22(27)24-19-10-7-18(13-19)21-15(4)25-26(16(21)5)20-11-8-17(9-12-20)14(2)3/h7-12,14,18-19H,6,13H2,1-5H3,(H2,23,24,27)/t18-,19-/m1/s1.
What are the key properties of 1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea?
1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea has a molecular weight of 366.51 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea is sourced from PubChem (CID 40780378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).