1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea

C19H18ClN5O2 — CID 88911501

IUPAC1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea
SMILESCc1ccc(Cl)c(NC(=O)Nc2cccc(CNc3cn[nH]c3C=O)c2)c1
InChIInChI=1S/C19H18ClN5O2/c1-12-5-6-15(20)16(7-12)24-19(27)23-14-4-2-3-13(8-14)9-21-17-10-22-25-18(17)11-26/h2-8,10-11,21H,9H2,1H3,(H,22,25)(H2,23,24,27)
InChIKeyBVGQYNXWEWASDO-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.44
Rot. Bonds6

About 1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea

1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea (PubChem CID 88911501) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea
PubChem CID88911501
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea
SMILESCc1ccc(Cl)c(NC(=O)Nc2cccc(CNc3cn[nH]c3C=O)c2)c1
InChIInChI=1S/C19H18ClN5O2/c1-12-5-6-15(20)16(7-12)24-19(27)23-14-4-2-3-13(8-14)9-21-17-10-22-25-18(17)11-26/h2-8,10-11,21H,9H2,1H3,(H,22,25)(H2,23,24,27)
InChIKeyBVGQYNXWEWASDO-UHFFFAOYSA-N
XLogP4.44
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5-methylphenyl)-3-(2-chloropyrimidin-5-yl)urea;methane
CID 167695271
4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24954171
3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid
CID 68801355
1-[3-(1-aminoethyl)phenyl]-3-(2-chloro-5-methylphenyl)urea
CID 107630153
1-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 133303650
1-(3,4-dichlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 108866438
1-(2-chloro-5-methylphenyl)-3-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)urea
CID 164957826
N-benzyl-2-chloro-5-methylaniline
CID 83290853
1-(2,5-dichlorophenyl)-3-(3-formylphenyl)urea
CID 106912821
1-(2-bromo-3-chlorophenyl)-3-(3-methylphenyl)urea
CID 103480099
4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24953129
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 21065800

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea?
The IUPAC name of 1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea (CID 88911501) is 1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea is Cc1ccc(Cl)c(NC(=O)Nc2cccc(CNc3cn[nH]c3C=O)c2)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea?
The InChIKey is BVGQYNXWEWASDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-12-5-6-15(20)16(7-12)24-19(27)23-14-4-2-3-13(8-14)9-21-17-10-22-25-18(17)11-26/h2-8,10-11,21H,9H2,1H3,(H,22,25)(H2,23,24,27).
What are the key properties of 1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea?
1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea has a molecular weight of 383.84 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea is sourced from PubChem (CID 88911501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).