N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide

C15H23IN4 — CID 89204112

IUPACN-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide
SMILESC=C(/C=C\N/C(C)=N/CCC)c1cn(C(C)C)nc1I
InChIInChI=1S/C15H23IN4/c1-6-8-17-13(5)18-9-7-12(4)14-10-20(11(2)3)19-15(14)16/h7,9-11H,4,6,8H2,1-3,5H3,(H,17,18)/b9-7-
InChIKeyOSPUIZIOKYOLMY-CLFYSBASSA-N
MW386.28 g/mol
LogP4.01
Rot. Bonds6

About N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide

N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide (PubChem CID 89204112) has the molecular formula C15H23IN4 and a molecular weight of 386.28 g/mol. Its IUPAC name is N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide.

Molecular Properties

Compound NameN-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide
PubChem CID89204112
Molecular FormulaC15H23IN4
Molecular Weight386.28 g/mol
Exact Mass386.10
IUPAC NameN-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide
SMILESC=C(/C=C\N/C(C)=N/CCC)c1cn(C(C)C)nc1I
InChIInChI=1S/C15H23IN4/c1-6-8-17-13(5)18-9-7-12(4)14-10-20(11(2)3)19-15(14)16/h7,9-11H,4,6,8H2,1-3,5H3,(H,17,18)/b9-7-
InChIKeyOSPUIZIOKYOLMY-CLFYSBASSA-N
XLogP4.01
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(2R)-pentan-2-yl]pyrazol-4-yl]-3a,4-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 68299928
4-(1-pentan-2-ylpyrazol-4-yl)-3a,4-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 77465277
N-[(3S)-3-methyl-1,3-dihydropyrrol-2-ylidene]-N'-[[1-[(2S)-pentan-2-yl]pyrazol-4-yl]methyl]methanimidamide
CID 137209327
4-(1-methylpyrazol-4-yl)-1H-pyrimidine-4,6-diamine
CID 142800858
N-[(1Z)-3-cyclopropyl-1-sulfanylbuta-1,3-dienyl]-2-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]imino-N'-[(Z)-prop-1-enyl]propanimidamide
CID 143756059
N-(1,3-dihydropyrrol-2-ylidene)-N'-[1-[1-[(2S)-pentan-2-yl]pyrazol-4-yl]ethyl]methanimidamide
CID 146581139
N-methyl-1-[(E)-2-(1-methylpyrazol-4-yl)prop-1-enyl]iminopropan-2-amine
CID 156424004
(1E)-N-(2-methylpropyl)-2-(1-propan-2-ylpyrazol-4-yl)buta-1,3-dien-1-amine
CID 163828653
(1E)-N-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)buta-1,3-dien-1-amine
CID 163892325
4-(1-hex-5-en-3-ylpyrazol-4-yl)-4a,7-dihydro-4H-pyrrolo[2,3-d]pyrimidine
CID 164175777
4-(1-methylpyrazol-4-yl)-1H-pyrimidin-4-amine
CID 165176056
(3E)-3-(1-methylpyrazol-4-yl)buta-1,3-diene-1,1,4-triamine
CID 168264234

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide?
The IUPAC name of N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide (CID 89204112) is N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide.
What is the SMILES notation for N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide?
The canonical SMILES for N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide is C=C(/C=C\N/C(C)=N/CCC)c1cn(C(C)C)nc1I.
What is the InChIKey of N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide?
The InChIKey is OSPUIZIOKYOLMY-CLFYSBASSA-N. The full InChI is InChI=1S/C15H23IN4/c1-6-8-17-13(5)18-9-7-12(4)14-10-20(11(2)3)19-15(14)16/h7,9-11H,4,6,8H2,1-3,5H3,(H,17,18)/b9-7-.
What are the key properties of N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide?
N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide has a molecular weight of 386.28 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-(3-iodo-1-propan-2-ylpyrazol-4-yl)buta-1,3-dienyl]-N'-propylethanimidamide is sourced from PubChem (CID 89204112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).