tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate

C25H29N5O4 — CID 174312846

IUPACtert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate
SMILESC=C(C(=O)Nc1cc(NC(=O)OC(C)(C)C)cnc1C)c1ccc(-c2cnn(C)c2)cc1OC
InChIInChI=1S/C25H29N5O4/c1-15(20-9-8-17(10-22(20)33-7)18-12-27-30(6)14-18)23(31)29-21-11-19(13-26-16(21)2)28-24(32)34-25(3,4)5/h8-14H,1H2,2-7H3,(H,28,32)(H,29,31)
InChIKeyQVOXOFSOGALAHD-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.80
Rot. Bonds6

About tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate

tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate (PubChem CID 174312846) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate
PubChem CID174312846
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Nametert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate
SMILESC=C(C(=O)Nc1cc(NC(=O)OC(C)(C)C)cnc1C)c1ccc(-c2cnn(C)c2)cc1OC
InChIInChI=1S/C25H29N5O4/c1-15(20-9-8-17(10-22(20)33-7)18-12-27-30(6)14-18)23(31)29-21-11-19(13-26-16(21)2)28-24(32)34-25(3,4)5/h8-14H,1H2,2-7H3,(H,28,32)(H,29,31)
InChIKeyQVOXOFSOGALAHD-UHFFFAOYSA-N
XLogP4.80
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
methyl N-[3-(1-methylpyrazol-4-yl)phenyl]carbamate
CID 110477766
tert-butyl N-[6-methyl-5-[[2-(1H-pyrrol-3-yl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-3-pyridinyl]carbamate
CID 164548048
1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-pyridin-3-ylethanone
CID 157130590
tert-butyl N-[5-[[2-(2-methoxy-3-pyridinyl)pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methyl-3-pyridinyl]carbamate;molecular hydrogen
CID 164548246
1-(2-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)phenyl]urea
CID 72547993
N-[4-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-oxoethyl]phenyl]-3-methylbenzamide
CID 161423334
tert-butyl N-[3-(5-hydroxypentyl)-5-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]carbamate
CID 175984305
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 135144001
tert-butyl N-[5-amino-4-methyl-3-(1-methylpyrazol-4-yl)-2-pyridinyl]carbamate
CID 156562576
tert-butyl N-[2-fluoro-5-[(1-methylpyrazole-4-carbonyl)amino]phenyl]carbamate
CID 51090415
tert-butyl N-[6-(2-methoxyanilino)-3-pyridinyl]carbamate
CID 113019334

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate (CID 174312846) is tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate is C=C(C(=O)Nc1cc(NC(=O)OC(C)(C)C)cnc1C)c1ccc(-c2cnn(C)c2)cc1OC.
What is the InChIKey of tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate?
The InChIKey is QVOXOFSOGALAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-15(20-9-8-17(10-22(20)33-7)18-12-27-30(6)14-18)23(31)29-21-11-19(13-26-16(21)2)28-24(32)34-25(3,4)5/h8-14H,1H2,2-7H3,(H,28,32)(H,29,31).
What are the key properties of tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate?
tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate has a molecular weight of 463.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enoylamino]-6-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 174312846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).