1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea

C14H20N4O2S — CID 97434401

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea
SMILESCc1nn(C)cc1NC(=O)NC[C@@H](CO)Cc1cccs1
InChIInChI=1S/C14H20N4O2S/c1-10-13(8-18(2)17-10)16-14(20)15-7-11(9-19)6-12-4-3-5-21-12/h3-5,8,11,19H,6-7,9H2,1-2H3,(H2,15,16,20)/t11-/m0/s1
InChIKeyWTYZNFIWYLFWNQ-NSHDSACASA-N
MW308.41 g/mol
LogP1.76
Rot. Bonds6

About 1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea

1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea (PubChem CID 97434401) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea
PubChem CID97434401
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea
SMILESCc1nn(C)cc1NC(=O)NC[C@@H](CO)Cc1cccs1
InChIInChI=1S/C14H20N4O2S/c1-10-13(8-18(2)17-10)16-14(20)15-7-11(9-19)6-12-4-3-5-21-12/h3-5,8,11,19H,6-7,9H2,1-2H3,(H2,15,16,20)/t11-/m0/s1
InChIKeyWTYZNFIWYLFWNQ-NSHDSACASA-N
XLogP1.76
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-3-[(2R)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea
CID 97434400
N-(1,3-dimethylpyrazol-4-yl)-4-thiophen-2-ylbutanamide
CID 134698261
(3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 102806615
N-[2-(hydroxymethyl)-3-thiophen-2-ylpropyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 70749928
1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanol
CID 83091790
N-[2-(hydroxymethyl)-3-thiophen-2-ylpropyl]-1-methyl-2-oxo-6-propan-2-ylpyridine-3-carboxamide
CID 77083262
1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone
CID 102802696
N-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97133856
2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 102806241
N-[2-(hydroxymethyl)-3-thiophen-2-ylpropyl]-3-imidazo[1,2-a]pyridin-2-ylpropanamide
CID 74230031
2-cyclopropyl-N-[2-(hydroxymethyl)-3-thiophen-2-ylpropyl]pyrimidine-5-carboxamide
CID 74246897
2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-methylbutanamide
CID 103796990

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea (CID 97434401) is 1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea is Cc1nn(C)cc1NC(=O)NC[C@@H](CO)Cc1cccs1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea?
The InChIKey is WTYZNFIWYLFWNQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-10-13(8-18(2)17-10)16-14(20)15-7-11(9-19)6-12-4-3-5-21-12/h3-5,8,11,19H,6-7,9H2,1-2H3,(H2,15,16,20)/t11-/m0/s1.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea?
1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea has a molecular weight of 308.41 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-[(2S)-2-(hydroxymethyl)-3-thiophen-2-ylpropyl]urea is sourced from PubChem (CID 97434401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).