(1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide

C13H12BrN7 — CID 172977722

IUPAC(1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Cn2cc(Br)cn2)cc1
InChIInChI=1S/C13H12BrN7/c14-10-6-18-21(8-10)7-9-1-3-11(4-2-9)19-20-12(5-15)13(16)17/h1-4,6,8,19H,7H2,(H3,16,17)/b20-12+
InChIKeyPVJPWHJYUDFHSQ-UDWIEESQSA-N
MW346.19 g/mol
LogP1.92
Rot. Bonds5

About (1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172977722) has the molecular formula C13H12BrN7 and a molecular weight of 346.19 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide
PubChem CID172977722
Molecular FormulaC13H12BrN7
Molecular Weight346.19 g/mol
Exact Mass345.03
IUPAC Name(1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Cn2cc(Br)cn2)cc1
InChIInChI=1S/C13H12BrN7/c14-10-6-18-21(8-10)7-9-1-3-11(4-2-9)19-20-12(5-15)13(16)17/h1-4,6,8,19H,7H2,(H3,16,17)/b20-12+
InChIKeyPVJPWHJYUDFHSQ-UDWIEESQSA-N
XLogP1.92
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[(3-chloroisoquinolin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979432
(1Z)-2-amino-2-imino-N-[4-[(2-methylpyrazol-3-yl)methoxy]anilino]ethanimidoyl cyanide
CID 172978269
4-[(4-bromopyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 54909417
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide
CID 168521847
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
CID 172976456
(1Z)-2-amino-N-[4-(5-chloro-3-methylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977225
(1Z)-2-amino-N-[4-(difluoromethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172931759
2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168543532
(1Z)-2-amino-2-imino-N-[4-(5-phenyltriazol-1-yl)anilino]ethanimidoyl cyanide
CID 172979594

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide (CID 172977722) is (1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(Cn2cc(Br)cn2)cc1.
What is the InChIKey of (1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is PVJPWHJYUDFHSQ-UDWIEESQSA-N. The full InChI is InChI=1S/C13H12BrN7/c14-10-6-18-21(8-10)7-9-1-3-11(4-2-9)19-20-12(5-15)13(16)17/h1-4,6,8,19H,7H2,(H3,16,17)/b20-12+.
What are the key properties of (1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 346.19 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).