1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea

C21H28N6O — CID 97434335

IUPAC1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea
SMILESCCn1nccc1NC(=O)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C21H28N6O/c1-2-27-18(8-9-22-27)23-20(28)24-19-16-12-25-10-11-26(13-16)15-21(19,14-25)17-6-4-3-5-7-17/h3-9,16,19H,2,10-15H2,1H3,(H2,23,24,28)/t16?,19-,21?/m0/s1
InChIKeyBUSPWNNHFZVAMM-BSLVTKGXSA-N
MW380.50 g/mol
LogP1.59
Rot. Bonds4

About 1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea

1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea (PubChem CID 97434335) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea.

Molecular Properties

Compound Name1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea
PubChem CID97434335
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea
SMILESCCn1nccc1NC(=O)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C21H28N6O/c1-2-27-18(8-9-22-27)23-20(28)24-19-16-12-25-10-11-26(13-16)15-21(19,14-25)17-6-4-3-5-7-17/h3-9,16,19H,2,10-15H2,1H3,(H2,23,24,28)/t16?,19-,21?/m0/s1
InChIKeyBUSPWNNHFZVAMM-BSLVTKGXSA-N
XLogP1.59
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
CID 126433835
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-3-ylacetamide
CID 131895417
2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131923030
2-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131946938
1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea
CID 119063362
3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
CID 131936378
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 118792092
2-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1-benzofuran-5-carboxamide
CID 131939239
3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide
CID 91835034
4-chloro-1,3-dimethyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-5-carboxamide
CID 131940808
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 131937778

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea?
The IUPAC name of 1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea (CID 97434335) is 1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea.
What is the SMILES notation for 1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea?
The canonical SMILES for 1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea is CCn1nccc1NC(=O)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3.
What is the InChIKey of 1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea?
The InChIKey is BUSPWNNHFZVAMM-BSLVTKGXSA-N. The full InChI is InChI=1S/C21H28N6O/c1-2-27-18(8-9-22-27)23-20(28)24-19-16-12-25-10-11-26(13-16)15-21(19,14-25)17-6-4-3-5-7-17/h3-9,16,19H,2,10-15H2,1H3,(H2,23,24,28)/t16?,19-,21?/m0/s1.
What are the key properties of 1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea?
1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea has a molecular weight of 380.50 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea is sourced from PubChem (CID 97434335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).