1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea

C19H28N4O2 — CID 111120887

IUPAC1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
SMILESCCC(C)C(C)(O)CNC(=O)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C19H28N4O2/c1-4-15(2)19(3,25)14-21-18(24)20-12-16-8-5-6-9-17(16)13-23-11-7-10-22-23/h5-11,15,25H,4,12-14H2,1-3H3,(H2,20,21,24)
InChIKeyPYZLQZQDJRKBPK-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.53
Rot. Bonds8

About 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea

1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 111120887) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID111120887
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
SMILESCCC(C)C(C)(O)CNC(=O)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C19H28N4O2/c1-4-15(2)19(3,25)14-21-18(24)20-12-16-8-5-6-9-17(16)13-23-11-7-10-22-23/h5-11,15,25H,4,12-14H2,1-3H3,(H2,20,21,24)
InChIKeyPYZLQZQDJRKBPK-UHFFFAOYSA-N
XLogP2.53
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120865
2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 24684926
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea
CID 111120929
(2R)-2-amino-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 119275741
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111121213
1-(2-ethylphenyl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120487
2-phenylsulfanyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 46684646
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 86841729
1-(2-hydroxy-2,3-dimethylpentyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 111120840
1-[(1-phenylcyclobutyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 55502520
4-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 17483548
1-(6-methoxy-3-pyridinyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51324812

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea (CID 111120887) is 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea is CCC(C)C(C)(O)CNC(=O)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is PYZLQZQDJRKBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-4-15(2)19(3,25)14-21-18(24)20-12-16-8-5-6-9-17(16)13-23-11-7-10-22-23/h5-11,15,25H,4,12-14H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 344.46 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylpentyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 111120887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).