(Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide

C17H14N6O2 — CID 177369810

IUPAC(Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide
SMILESN#CC1(NC(=O)/C(N)=C/c2nc3c(-c4cn[nH]c4)cccc3o2)CC1
InChIInChI=1S/C17H14N6O2/c18-9-17(4-5-17)23-16(24)12(19)6-14-22-15-11(10-7-20-21-8-10)2-1-3-13(15)25-14/h1-3,6-8H,4-5,19H2,(H,20,21)(H,23,24)/b12-6-
InChIKeyQXVYNLXOBVJKQR-SDQBBNPISA-N
MW334.34 g/mol
LogP1.69
Rot. Bonds4

About (Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide

(Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide (PubChem CID 177369810) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is (Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide
PubChem CID177369810
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name(Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide
SMILESN#CC1(NC(=O)/C(N)=C/c2nc3c(-c4cn[nH]c4)cccc3o2)CC1
InChIInChI=1S/C17H14N6O2/c18-9-17(4-5-17)23-16(24)12(19)6-14-22-15-11(10-7-20-21-8-10)2-1-3-13(15)25-14/h1-3,6-8H,4-5,19H2,(H,20,21)(H,23,24)/b12-6-
InChIKeyQXVYNLXOBVJKQR-SDQBBNPISA-N
XLogP1.69
TPSA133.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(7-cyano-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)prop-2-enamide
CID 174159519
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
CID 170452486
N-(1-cyanocyclopropyl)-3-(1H-pyrazol-4-yl)-2-[1-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 129283847
2-amino-3-(4-chloro-1,3-benzoxazol-2-yl)-N-(1-cyanocyclopropyl)propanamide
CID 174200395
2,3-bis(1H-pyrazol-4-yl)benzonitrile
CID 141438727
N-(1-cyanocyclopentyl)-6-methylpyridine-2-carboxamide
CID 60727656
N-(1-cyanocyclopropyl)-6-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide
CID 129198623
4-[[8-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67102048
N-(1-cyanocyclopropyl)pyridine-2-carboxamide
CID 160579083
1-[2-[2-chloro-5-(1H-pyrazol-4-yl)phenyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 163819871
7-(oxan-4-ylamino)-N-[2-[2-(1H-pyrazol-4-yl)phenyl]ethyl]-1,6-naphthyridine-2-carboxamide
CID 90005591
4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole
CID 137477380

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide (CID 177369810) is (Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide is N#CC1(NC(=O)/C(N)=C/c2nc3c(-c4cn[nH]c4)cccc3o2)CC1.
What is the InChIKey of (Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide?
The InChIKey is QXVYNLXOBVJKQR-SDQBBNPISA-N. The full InChI is InChI=1S/C17H14N6O2/c18-9-17(4-5-17)23-16(24)12(19)6-14-22-15-11(10-7-20-21-8-10)2-1-3-13(15)25-14/h1-3,6-8H,4-5,19H2,(H,20,21)(H,23,24)/b12-6-.
What are the key properties of (Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide?
(Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide has a molecular weight of 334.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-N-(1-cyanocyclopropyl)-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]prop-2-enamide is sourced from PubChem (CID 177369810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).