1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea

C21H21ClN4O2 — CID 67151198

IUPAC1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea
SMILESCNC(=O)NCc1cc(-n2ccc(-c3ccc4c(c3)CCCO4)n2)ccc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-23-21(27)24-13-16-12-17(5-6-18(16)22)26-9-8-19(25-26)14-4-7-20-15(11-14)3-2-10-28-20/h4-9,11-12H,2-3,10,13H2,1H3,(H2,23,24,27)
InChIKeySLWFITVBYOPACV-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.95
Rot. Bonds4

About 1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea

1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea (PubChem CID 67151198) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea
PubChem CID67151198
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea
SMILESCNC(=O)NCc1cc(-n2ccc(-c3ccc4c(c3)CCCO4)n2)ccc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-23-21(27)24-13-16-12-17(5-6-18(16)22)26-9-8-19(25-26)14-4-7-20-15(11-14)3-2-10-28-20/h4-9,11-12H,2-3,10,13H2,1H3,(H2,23,24,27)
InChIKeySLWFITVBYOPACV-UHFFFAOYSA-N
XLogP3.95
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea with MolForge

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Related Compounds

methyl N-[[5-[3-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-1-yl]-2-fluorophenyl]methyl]carbamate
CID 67151138
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2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid
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CID 126659662
1-(3,4-dihydro-2H-chromen-6-ylmethyl)-3-methylurea;molecular hydrogen;3-piperidin-1-ylpyridazine
CID 165119551
2-[1-[(2-chloro-5-fluorophenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
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N,N-diethyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 110693371
1-[5-(3,4-dihydro-2H-chromen-6-yl)-2-fluorophenyl]-N-methylmethanamine
CID 61032684
1-[4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrimidin-2-yl]ethanone
CID 116895365
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea?
The IUPAC name of 1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea (CID 67151198) is 1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea?
The canonical SMILES for 1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea is CNC(=O)NCc1cc(-n2ccc(-c3ccc4c(c3)CCCO4)n2)ccc1Cl.
What is the InChIKey of 1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea?
The InChIKey is SLWFITVBYOPACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-23-21(27)24-13-16-12-17(5-6-18(16)22)26-9-8-19(25-26)14-4-7-20-15(11-14)3-2-10-28-20/h4-9,11-12H,2-3,10,13H2,1H3,(H2,23,24,27).
What are the key properties of 1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea?
1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea has a molecular weight of 396.88 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-[3-(3,4-dihydro-2H-chromen-6-yl)pyrazol-1-yl]phenyl]methyl]-3-methylurea is sourced from PubChem (CID 67151198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).