1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea

C18H24N4O2 — CID 125136365

IUPAC1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
SMILESCCc1nn(C)cc1NC(=O)N[C@@H](c1ccccc1)[C@@H]1CCCO1
InChIInChI=1S/C18H24N4O2/c1-3-14-15(12-22(2)21-14)19-18(23)20-17(16-10-7-11-24-16)13-8-5-4-6-9-13/h4-6,8-9,12,16-17H,3,7,10-11H2,1-2H3,(H2,19,20,23)/t16-,17-/m0/s1
InChIKeyDBFLTHXSAMAZGB-IRXDYDNUSA-N
MW328.42 g/mol
LogP3.02
Rot. Bonds5

About 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea

1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea (PubChem CID 125136365) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
PubChem CID125136365
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
SMILESCCc1nn(C)cc1NC(=O)N[C@@H](c1ccccc1)[C@@H]1CCCO1
InChIInChI=1S/C18H24N4O2/c1-3-14-15(12-22(2)21-14)19-18(23)20-17(16-10-7-11-24-16)13-8-5-4-6-9-13/h4-6,8-9,12,16-17H,3,7,10-11H2,1-2H3,(H2,19,20,23)/t16-,17-/m0/s1
InChIKeyDBFLTHXSAMAZGB-IRXDYDNUSA-N
XLogP3.02
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[oxolan-2-yl(phenyl)methyl]pentanamide
CID 119308398
2-(methylamino)-N-[oxolan-2-yl(phenyl)methyl]acetamide
CID 119757394
2,5,6-trimethyl-3-oxo-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyridazine-4-carboxamide
CID 97250740
3-(3-methylimidazol-4-yl)-N-[(R)-[(2R)-oxolan-2-yl]-phenylmethyl]propanamide
CID 124625525
2-(1,3-dioxan-2-yl)-N-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]acetamide
CID 124625518
(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid
CID 107464180
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-phenylpropanamide
CID 107463077
4-amino-N-[oxolan-2-yl(phenyl)methyl]pentanamide
CID 120561583
1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-pyridin-2-ylurea
CID 94667001
4-amino-N-[(R)-[(2S)-oxolan-2-yl]-phenylmethyl]butanamide
CID 129397487
N-(3-ethyl-1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 103908575
cis-(1R,3S)-3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320313

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea (CID 125136365) is 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea is CCc1nn(C)cc1NC(=O)N[C@@H](c1ccccc1)[C@@H]1CCCO1.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea?
The InChIKey is DBFLTHXSAMAZGB-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-3-14-15(12-22(2)21-14)19-18(23)20-17(16-10-7-11-24-16)13-8-5-4-6-9-13/h4-6,8-9,12,16-17H,3,7,10-11H2,1-2H3,(H2,19,20,23)/t16-,17-/m0/s1.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea?
1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea has a molecular weight of 328.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea is sourced from PubChem (CID 125136365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).