ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole

C14H22N2 — CID 145394721

IUPACethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole
SMILESC=C(/C=C\C(=C)c1ccn(C)n1)CC.CC
InChIInChI=1S/C12H16N2.C2H6/c1-5-10(2)6-7-11(3)12-8-9-14(4)13-12;1-2/h6-9H,2-3,5H2,1,4H3;1-2H3/b7-6-;
InChIKeySMNZOBNHPMJTDD-NAFXZHHSSA-N
MW218.34 g/mol
LogP3.98
Rot. Bonds4

About ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole

ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole (PubChem CID 145394721) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole.

Molecular Properties

Compound Nameethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole
PubChem CID145394721
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Nameethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole
SMILESC=C(/C=C\C(=C)c1ccn(C)n1)CC.CC
InChIInChI=1S/C12H16N2.C2H6/c1-5-10(2)6-7-11(3)12-8-9-14(4)13-12;1-2/h6-9H,2-3,5H2,1,4H3;1-2H3/b7-6-;
InChIKeySMNZOBNHPMJTDD-NAFXZHHSSA-N
XLogP3.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-methylpyrazole-3-carbonyl)heptane-3,5-dione
CID 107431184
1-methylpyrazole-3-carboxamide
CID 13464586
2-ethoxy-1-(1-methylpyrazol-3-yl)ethanone
CID 79567430
1-methyl-N-(3-oxopentan-2-yl)pyrazole-3-carboxamide
CID 103118084
2-(cyclopropylmethylamino)-1-(1-methylpyrazol-3-yl)ethanone
CID 103133024
(E)-5,5,5-trifluoro-1-(1-methylpyrazol-3-yl)pent-2-en-1-one
CID 19565437
N-[(2R)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763827
N-[(2S)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763828
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565337
2-ethoxy-1-(1-methylpyrazol-3-yl)propan-1-one
CID 103130398
2-(diethylamino)-2-methyl-1-(1-methylpyrazol-3-yl)butan-1-one
CID 103130447
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565491

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole?
The IUPAC name of ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole (CID 145394721) is ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole.
What is the SMILES notation for ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole?
The canonical SMILES for ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole is C=C(/C=C\C(=C)c1ccn(C)n1)CC.CC.
What is the InChIKey of ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole?
The InChIKey is SMNZOBNHPMJTDD-NAFXZHHSSA-N. The full InChI is InChI=1S/C12H16N2.C2H6/c1-5-10(2)6-7-11(3)12-8-9-14(4)13-12;1-2/h6-9H,2-3,5H2,1,4H3;1-2H3/b7-6-;.
What are the key properties of ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole?
ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole has a molecular weight of 218.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]pyrazole is sourced from PubChem (CID 145394721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).