1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea

C16H22N4O3 — CID 94129017

IUPAC1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
SMILESCOc1ccc([C@H](C)NC(=O)Nc2cc(C)nn2C)cc1OC
InChIInChI=1S/C16H22N4O3/c1-10-8-15(20(3)19-10)18-16(21)17-11(2)12-6-7-13(22-4)14(9-12)23-5/h6-9,11H,1-5H3,(H2,17,18,21)/t11-/m0/s1
InChIKeyRKXDZANOJNUAQO-NSHDSACASA-N
MW318.38 g/mol
LogP2.63
Rot. Bonds5

About 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea

1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea (PubChem CID 94129017) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
PubChem CID94129017
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
SMILESCOc1ccc([C@H](C)NC(=O)Nc2cc(C)nn2C)cc1OC
InChIInChI=1S/C16H22N4O3/c1-10-8-15(20(3)19-10)18-16(21)17-11(2)12-6-7-13(22-4)14(9-12)23-5/h6-9,11H,1-5H3,(H2,17,18,21)/t11-/m0/s1
InChIKeyRKXDZANOJNUAQO-NSHDSACASA-N
XLogP2.63
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylpyrazol-3-yl)-3-propan-2-ylurea
CID 115581839
methyl 3-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoylamino]-4-methoxybenzoate
CID 97452026
1-(2,5-dimethylpyrazol-3-yl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61339833
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119994
4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 61172423
1-[(1R)-1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-(1-phenylpyrazol-3-yl)urea
CID 51728018
1-[1-(3,4-dimethoxyphenyl)ethylcarbamoylamino]cyclopentane-1-carboxamide
CID 122571672
1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 95129214
1-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94031272
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(1-phenylethyl)oxamide
CID 108507825
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 17329435
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
The IUPAC name of 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea (CID 94129017) is 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea is COc1ccc([C@H](C)NC(=O)Nc2cc(C)nn2C)cc1OC.
What is the InChIKey of 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
The InChIKey is RKXDZANOJNUAQO-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O3/c1-10-8-15(20(3)19-10)18-16(21)17-11(2)12-6-7-13(22-4)14(9-12)23-5/h6-9,11H,1-5H3,(H2,17,18,21)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea has a molecular weight of 318.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea is sourced from PubChem (CID 94129017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).