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

C27H34N4O3 — CID 93136209

IUPAC1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCc1cccc(Oc2c(CN(C[C@H]3CCCO3)C(=O)NC(C)C)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C27H34N4O3/c1-19(2)28-27(32)30(17-24-14-9-15-33-24)18-25-21(4)29-31(22-11-6-5-7-12-22)26(25)34-23-13-8-10-20(3)16-23/h5-8,10-13,16,19,24H,9,14-15,17-18H2,1-4H3,(H,28,32)/t24-/m1/s1
InChIKeyOZHADGWVUPPMFQ-XMMPIXPASA-N
MW462.59 g/mol
LogP5.38
Rot. Bonds8

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

1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 93136209) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID93136209
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCc1cccc(Oc2c(CN(C[C@H]3CCCO3)C(=O)NC(C)C)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C27H34N4O3/c1-19(2)28-27(32)30(17-24-14-9-15-33-24)18-25-21(4)29-31(22-11-6-5-7-12-22)26(25)34-23-13-8-10-20(3)16-23/h5-8,10-13,16,19,24H,9,14-15,17-18H2,1-4H3,(H,28,32)/t24-/m1/s1
InChIKeyOZHADGWVUPPMFQ-XMMPIXPASA-N
XLogP5.38
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 93136207
2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93136033
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136392
2-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93136039
4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136050
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136390
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93136363
N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135827
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93136366
1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136225
1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 71958630
3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136170

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 93136209) is 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea is Cc1cccc(Oc2c(CN(C[C@H]3CCCO3)C(=O)NC(C)C)c(C)nn2-c2ccccc2)c1.
What is the InChIKey of 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is OZHADGWVUPPMFQ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N4O3/c1-19(2)28-27(32)30(17-24-14-9-15-33-24)18-25-21(4)29-31(22-11-6-5-7-12-22)26(25)34-23-13-8-10-20(3)16-23/h5-8,10-13,16,19,24H,9,14-15,17-18H2,1-4H3,(H,28,32)/t24-/m1/s1.
What are the key properties of 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 462.59 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 93136209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).