1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea

C16H22N4O3 — CID 95134453

IUPAC1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCOC[C@@H](O)CN(C)C(=O)NCc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C16H22N4O3/c1-20(10-14(21)11-23-2)16(22)17-9-12-3-5-13(6-4-12)15-7-8-18-19-15/h3-8,14,21H,9-11H2,1-2H3,(H,17,22)(H,18,19)/t14-/m0/s1
InChIKeyGYXGXDCPBCPVQC-AWEZNQCLSA-N
MW318.38 g/mol
LogP1.23
Rot. Bonds7

About 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea

1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea (PubChem CID 95134453) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
PubChem CID95134453
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCOC[C@@H](O)CN(C)C(=O)NCc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C16H22N4O3/c1-20(10-14(21)11-23-2)16(22)17-9-12-3-5-13(6-4-12)15-7-8-18-19-15/h3-8,14,21H,9-11H2,1-2H3,(H,17,22)(H,18,19)/t14-/m0/s1
InChIKeyGYXGXDCPBCPVQC-AWEZNQCLSA-N
XLogP1.23
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 95133886
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2R)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133675
1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea
CID 95134145
(2S)-2-amino-3-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
CID 61241755
2-bromo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
CID 62854367
2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 62014386
2-methoxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]benzamide
CID 164945781
1-[(2R)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]urea
CID 95133717
3-(1,3-benzothiazol-2-ylmethyl)-1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133735
2,2-dimethoxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]ethanamine
CID 63696732
2-cyclopropyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
CID 79506463
3-amino-3-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
CID 64677992

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea (CID 95134453) is 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea is COC[C@@H](O)CN(C)C(=O)NCc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The InChIKey is GYXGXDCPBCPVQC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-20(10-14(21)11-23-2)16(22)17-9-12-3-5-13(6-4-12)15-7-8-18-19-15/h3-8,14,21H,9-11H2,1-2H3,(H,17,22)(H,18,19)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea has a molecular weight of 318.38 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-3-methoxypropyl]-1-methyl-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 95134453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).