[2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate

C31H33N7O4 — CID 173490340

IUPAC[2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate
SMILESC=C(N=C(/C=C\N)Oc1ccccc1CNC(=O)Nc1cc(-c2ccco2)nn1-c1ccc(C)cc1)N1CCOCC1
InChIInChI=1S/C31H33N7O4/c1-22-9-11-25(12-10-22)38-29(20-26(36-38)28-8-5-17-41-28)35-31(39)33-21-24-6-3-4-7-27(24)42-30(13-14-32)34-23(2)37-15-18-40-19-16-37/h3-14,17,20H,2,15-16,18-19,21,32H2,1H3,(H2,33,35,39)/b14-13-,34-30?
InChIKeyKMUANYPKARWLOH-IFDVRFSNSA-N
MW567.65 g/mol
LogP4.82
Rot. Bonds9

About [2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate

[2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate (PubChem CID 173490340) has the molecular formula C31H33N7O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is [2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate.

Molecular Properties

Compound Name[2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate
PubChem CID173490340
Molecular FormulaC31H33N7O4
Molecular Weight567.65 g/mol
Exact Mass567.26
IUPAC Name[2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate
SMILESC=C(N=C(/C=C\N)Oc1ccccc1CNC(=O)Nc1cc(-c2ccco2)nn1-c1ccc(C)cc1)N1CCOCC1
InChIInChI=1S/C31H33N7O4/c1-22-9-11-25(12-10-22)38-29(20-26(36-38)28-8-5-17-41-28)35-31(39)33-21-24-6-3-4-7-27(24)42-30(13-14-32)34-23(2)37-15-18-40-19-16-37/h3-14,17,20H,2,15-16,18-19,21,32H2,1H3,(H2,33,35,39)/b14-13-,34-30?
InChIKeyKMUANYPKARWLOH-IFDVRFSNSA-N
XLogP4.82
TPSA132.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]-4-(trifluoromethyl)phenyl] (Z)-3-amino-N-(1-chloroethenyl)prop-2-enimidate
CID 173490338
1-[[2-(1-amino-3-iminoprop-1-enoxy)phenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 173490347
1-[3-cyclopropyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea
CID 59151936
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]urea
CID 59151778
1-[[2-[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 59151890
1-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
CID 11180295
3-(furan-2-yl)-1-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide
CID 3293826
N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-phenoxybutanamide
CID 83278592
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151983
3-(furan-2-yl)-N-(4-morpholin-4-ylphenyl)-1-phenylpyrazole-5-carboxamide
CID 42157664
N-[3-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]hexanamide
CID 46087835
3-(furan-2-yl)-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 1053382

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate?
The IUPAC name of [2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate (CID 173490340) is [2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate.
What is the SMILES notation for [2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate?
The canonical SMILES for [2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate is C=C(N=C(/C=C\N)Oc1ccccc1CNC(=O)Nc1cc(-c2ccco2)nn1-c1ccc(C)cc1)N1CCOCC1.
What is the InChIKey of [2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate?
The InChIKey is KMUANYPKARWLOH-IFDVRFSNSA-N. The full InChI is InChI=1S/C31H33N7O4/c1-22-9-11-25(12-10-22)38-29(20-26(36-38)28-8-5-17-41-28)35-31(39)33-21-24-6-3-4-7-27(24)42-30(13-14-32)34-23(2)37-15-18-40-19-16-37/h3-14,17,20H,2,15-16,18-19,21,32H2,1H3,(H2,33,35,39)/b14-13-,34-30?.
What are the key properties of [2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate?
[2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate has a molecular weight of 567.65 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-(furan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]methyl]phenyl] (Z)-3-amino-N-(1-morpholin-4-ylethenyl)prop-2-enimidate is sourced from PubChem (CID 173490340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).