1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea

C27H34N4O4 — CID 93136490

IUPAC1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCOc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)NC(C)C)c(-c2ccccc2)nn1C
InChIInChI=1S/C27H34N4O4/c1-19(2)28-27(32)31(17-21-13-10-16-34-21)18-22-25(20-11-6-5-7-12-20)29-30(3)26(22)35-24-15-9-8-14-23(24)33-4/h5-9,11-12,14-15,19,21H,10,13,16-18H2,1-4H3,(H,28,32)/t21-/m1/s1
InChIKeyCOWLTHJLWPSBHZ-OAQYLSRUSA-N
MW478.59 g/mol
LogP4.99
Rot. Bonds9

About 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 93136490) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID93136490
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCOc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)NC(C)C)c(-c2ccccc2)nn1C
InChIInChI=1S/C27H34N4O4/c1-19(2)28-27(32)31(17-21-13-10-16-34-21)18-22-25(20-11-6-5-7-12-20)29-30(3)26(22)35-24-15-9-8-14-23(24)33-4/h5-9,11-12,14-15,19,21H,10,13,16-18H2,1-4H3,(H,28,32)/t21-/m1/s1
InChIKeyCOWLTHJLWPSBHZ-OAQYLSRUSA-N
XLogP4.99
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136212
N-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136423
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51069846
1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea
CID 51069834
2-methyl-N-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 51069293
N-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93136118
2-chloro-N-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98404553
3-methoxy-N-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136451
1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea
CID 93136484
2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136074
2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 51069817
N-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 51069626

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 93136490) is 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea is COc1ccccc1Oc1c(CN(C[C@H]2CCCO2)C(=O)NC(C)C)c(-c2ccccc2)nn1C.
What is the InChIKey of 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is COWLTHJLWPSBHZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-19(2)28-27(32)31(17-21-13-10-16-34-21)18-22-25(20-11-6-5-7-12-20)29-30(3)26(22)35-24-15-9-8-14-23(24)33-4/h5-9,11-12,14-15,19,21H,10,13,16-18H2,1-4H3,(H,28,32)/t21-/m1/s1.
What are the key properties of 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 478.59 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 93136490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).