1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea

C29H31Cl2N7O4 — CID 53472645

IUPAC1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea
SMILESCNC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(OC)cc3)c(Cl)c2Cl)ccn1
InChIInChI=1S/C29H31Cl2N7O4/c1-29(2,3)22-15-24(38(37-22)18-6-8-19(41-5)9-7-18)36-28(40)34-20-10-11-21(26(31)25(20)30)42-16-17-12-13-33-23(14-17)35-27(39)32-4/h6-15H,16H2,1-5H3,(H2,34,36,40)(H2,32,33,35,39)
InChIKeySMTVTISHQTTWIJ-UHFFFAOYSA-N
MW612.52 g/mol
LogP6.85
Rot. Bonds8

About 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea

1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea (PubChem CID 53472645) has the molecular formula C29H31Cl2N7O4 and a molecular weight of 612.52 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea
PubChem CID53472645
Molecular FormulaC29H31Cl2N7O4
Molecular Weight612.52 g/mol
Exact Mass611.18
IUPAC Name1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea
SMILESCNC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(OC)cc3)c(Cl)c2Cl)ccn1
InChIInChI=1S/C29H31Cl2N7O4/c1-29(2,3)22-15-24(38(37-22)18-6-8-19(41-5)9-7-18)36-28(40)34-20-10-11-21(26(31)25(20)30)42-16-17-12-13-33-23(14-17)35-27(39)32-4/h6-15H,16H2,1-5H3,(H2,34,36,40)(H2,32,33,35,39)
InChIKeySMTVTISHQTTWIJ-UHFFFAOYSA-N
XLogP6.85
TPSA131.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.52
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
CID 53472223
N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide
CID 54589019
N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane
CID 161257863
1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea
CID 163654484
1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 71236639
1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
CID 54766496
N-[4-[[2,3-dichloro-4-[[2-(4-methoxyphenyl)-5-oxo-1H-pyrazol-3-yl]carbamoylamino]phenoxy]methyl]-2-pyridinyl]-2-methoxyacetamide
CID 130457716
1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
CID 71242793
1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[6-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 130457839
N-[4-[4-[[3-tert-butyl-1-(4-methylsulfanylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 53472554
N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-1-methylpiperidine-4-carboxamide
CID 118885382
N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide
CID 53241899

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea (CID 53472645) is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea is CNC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(OC)cc3)c(Cl)c2Cl)ccn1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea?
The InChIKey is SMTVTISHQTTWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N7O4/c1-29(2,3)22-15-24(38(37-22)18-6-8-19(41-5)9-7-18)36-28(40)34-20-10-11-21(26(31)25(20)30)42-16-17-12-13-33-23(14-17)35-27(39)32-4/h6-15H,16H2,1-5H3,(H2,34,36,40)(H2,32,33,35,39).
What are the key properties of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea?
1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea has a molecular weight of 612.52 g/mol, XLogP of 6.85, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea is sourced from PubChem (CID 53472645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).