(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate

C16H12BrN4O3- — CID 2513411

IUPAC(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESN#C/C(=C/c1cn(CCC(N)=O)nc1-c1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C16H13BrN4O3/c17-13-3-1-10(2-4-13)15-12(7-11(8-18)16(23)24)9-21(20-15)6-5-14(19)22/h1-4,7,9H,5-6H2,(H2,19,22)(H,23,24)/p-1/b11-7-
InChIKeyBDLNALUQJNZQQE-XFFZJAGNSA-M
MW388.20 g/mol
LogP0.84
Rot. Bonds6

About (Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate

(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 2513411) has the molecular formula C16H12BrN4O3- and a molecular weight of 388.20 g/mol. Its IUPAC name is (Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID2513411
Molecular FormulaC16H12BrN4O3-
Molecular Weight388.20 g/mol
Exact Mass387.01
IUPAC Name(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESN#C/C(=C/c1cn(CCC(N)=O)nc1-c1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C16H13BrN4O3/c17-13-3-1-10(2-4-13)15-12(7-11(8-18)16(23)24)9-21(20-15)6-5-14(19)22/h1-4,7,9H,5-6H2,(H2,19,22)(H,23,24)/p-1/b11-7-
InChIKeyBDLNALUQJNZQQE-XFFZJAGNSA-M
XLogP0.84
TPSA124.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of (Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate (CID 2513411) is (Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for (Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for (Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate is N#C/C(=C/c1cn(CCC(N)=O)nc1-c1ccc(Br)cc1)C(=O)[O-].
What is the InChIKey of (Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is BDLNALUQJNZQQE-XFFZJAGNSA-M. The full InChI is InChI=1S/C16H13BrN4O3/c17-13-3-1-10(2-4-13)15-12(7-11(8-18)16(23)24)9-21(20-15)6-5-14(19)22/h1-4,7,9H,5-6H2,(H2,19,22)(H,23,24)/p-1/b11-7-.
What are the key properties of (Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 388.20 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 2513411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).