1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea

C17H22N4O3 — CID 100729075

IUPAC1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
SMILESCOCCn1cc(CNC(=O)N[C@@H]2COc3ccccc3C2)cn1
InChIInChI=1S/C17H22N4O3/c1-23-7-6-21-11-13(10-19-21)9-18-17(22)20-15-8-14-4-2-3-5-16(14)24-12-15/h2-5,10-11,15H,6-9,12H2,1H3,(H2,18,20,22)/t15-/m0/s1
InChIKeyUIPVCZJAXZDSLN-HNNXBMFYSA-N
MW330.39 g/mol
LogP1.33
Rot. Bonds6

About 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea

1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea (PubChem CID 100729075) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
PubChem CID100729075
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
SMILESCOCCn1cc(CNC(=O)N[C@@H]2COc3ccccc3C2)cn1
InChIInChI=1S/C17H22N4O3/c1-23-7-6-21-11-13(10-19-21)9-18-17(22)20-15-8-14-4-2-3-5-16(14)24-12-15/h2-5,10-11,15H,6-9,12H2,1H3,(H2,18,20,22)/t15-/m0/s1
InChIKeyUIPVCZJAXZDSLN-HNNXBMFYSA-N
XLogP1.33
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea with MolForge

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Related Compounds

1-(3,4-dihydro-2H-chromen-3-yl)-3-propylurea
CID 46357538
1-[(1R,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
CID 124841753
1-(4-cyclobutylphenyl)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
CID 122159516
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 92765157
1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(2-oxopiperidin-3-yl)urea
CID 131960916
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
CID 92765158
1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 126781918
1-(3,4-dihydro-2H-chromen-3-yl)-3-[3-(4-ethylpiperazin-1-yl)propyl]urea
CID 22580823
N-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72873004
N-(3,4-dihydro-2H-chromen-3-yl)-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120623702
methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate
CID 110751478
1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane
CID 171787435

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea?
The IUPAC name of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea (CID 100729075) is 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea.
What is the SMILES notation for 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea?
The canonical SMILES for 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea is COCCn1cc(CNC(=O)N[C@@H]2COc3ccccc3C2)cn1.
What is the InChIKey of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea?
The InChIKey is UIPVCZJAXZDSLN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-23-7-6-21-11-13(10-19-21)9-18-17(22)20-15-8-14-4-2-3-5-16(14)24-12-15/h2-5,10-11,15H,6-9,12H2,1H3,(H2,18,20,22)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea?
1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea has a molecular weight of 330.39 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea is sourced from PubChem (CID 100729075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).