1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

C21H25N5O2 — CID 92752236

IUPAC1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1nn(-c2ccccc2)c(-n2cccc2)c1CNC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C21H25N5O2/c1-16-19(15-23-21(27)22-14-18-10-7-13-28-18)20(25-11-5-6-12-25)26(24-16)17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-15H2,1H3,(H2,22,23,27)/t18-/m0/s1
InChIKeyRAIQGWXEQBWSAD-SFHVURJKSA-N
MW379.46 g/mol
LogP2.95
Rot. Bonds6

About 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 92752236) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID92752236
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1nn(-c2ccccc2)c(-n2cccc2)c1CNC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C21H25N5O2/c1-16-19(15-23-21(27)22-14-18-10-7-13-28-18)20(25-11-5-6-12-25)26(24-16)17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-15H2,1H3,(H2,22,23,27)/t18-/m0/s1
InChIKeyRAIQGWXEQBWSAD-SFHVURJKSA-N
XLogP2.95
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

1-[[(2R)-oxolan-2-yl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 92750570
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 18160313
1-[[(2R)-oxolan-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
CID 94148320
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 90507559
6-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyridazine-3-carboxamide
CID 31883567
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 44762278
5-methyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-1-phenylpyrazole-3-carboxamide
CID 55794303
3-[1-(4-methoxyphenyl)-3-methyl-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46042535
1-[(3-methyl-4-oxoquinazolin-2-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 97352945
3-(6-methoxy-3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 94079742
3-(6-methoxy-3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 50796369
3-methyl-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135749188

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 92752236) is 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is Cc1nn(-c2ccccc2)c(-n2cccc2)c1CNC(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is RAIQGWXEQBWSAD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-16-19(15-23-21(27)22-14-18-10-7-13-28-18)20(25-11-5-6-12-25)26(24-16)17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-15H2,1H3,(H2,22,23,27)/t18-/m0/s1.
What are the key properties of 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 379.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 92752236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).