1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea

C21H28N4O2 — CID 97437076

IUPAC1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCn1ncc(-c2ccccc2)c1NC(=O)N(CC1CCC1)C[C@H]1CCCO1
InChIInChI=1S/C21H28N4O2/c1-24-20(19(13-22-24)17-9-3-2-4-10-17)23-21(26)25(14-16-7-5-8-16)15-18-11-6-12-27-18/h2-4,9-10,13,16,18H,5-8,11-12,14-15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyCJFUIQAWZSJFPG-GOSISDBHSA-N
MW368.48 g/mol
LogP3.90
Rot. Bonds6

About 1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea

1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 97437076) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID97437076
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCn1ncc(-c2ccccc2)c1NC(=O)N(CC1CCC1)C[C@H]1CCCO1
InChIInChI=1S/C21H28N4O2/c1-24-20(19(13-22-24)17-9-3-2-4-10-17)23-21(26)25(14-16-7-5-8-16)15-18-11-6-12-27-18/h2-4,9-10,13,16,18H,5-8,11-12,14-15H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyCJFUIQAWZSJFPG-GOSISDBHSA-N
XLogP3.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclobutylmethyl)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(oxolan-2-ylmethyl)urea
CID 72937240
1-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]-3-(2-phenylphenyl)urea
CID 97454548
3-[2-[[cyclopropylmethyl(oxolan-2-ylmethyl)carbamoyl]amino]phenyl]-N,N-dimethylpropanamide
CID 74251491
N-(cyclobutylmethyl)-4-methyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 137334645
1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea
CID 72841785
1-[2-(dimethylamino)ethyl]-3-(1-methylindazol-6-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97434018
1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-3-(2-phenylphenyl)urea
CID 60577038
N-(cyclobutylmethyl)-3-(4,6-dimethylpyrimidin-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 125168586
N-(cyclopropylmethyl)-2-[(3R)-1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 26349089
N-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93136118
N-(cyclobutylmethyl)-2-(ethylamino)-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-5-carboxamide
CID 97147899
1-[[(1R)-cyclohex-2-en-1-yl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 28815482

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea (CID 97437076) is 1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea is Cn1ncc(-c2ccccc2)c1NC(=O)N(CC1CCC1)C[C@H]1CCCO1.
What is the InChIKey of 1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is CJFUIQAWZSJFPG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-24-20(19(13-22-24)17-9-3-2-4-10-17)23-21(26)25(14-16-7-5-8-16)15-18-11-6-12-27-18/h2-4,9-10,13,16,18H,5-8,11-12,14-15H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of 1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea?
1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 368.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-(1-methyl-4-phenylpyrazol-5-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 97437076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).