1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole

C17H21N3 — CID 146581229

IUPAC1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole
SMILESC=C(CCC)c1cnn(C(/C=C\C)=c2\cc[nH]c2=C)c1
InChIInChI=1S/C17H21N3/c1-5-7-13(3)15-11-19-20(12-15)17(8-6-2)16-9-10-18-14(16)4/h6,8-12,18H,3-5,7H2,1-2H3/b8-6-,17-16+
InChIKeyQLXKIMPFTRUFRC-ZWKHAXJNSA-N
MW267.38 g/mol
LogP2.67
Rot. Bonds5

About 1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole

1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole (PubChem CID 146581229) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole.

Molecular Properties

Compound Name1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole
PubChem CID146581229
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole
SMILESC=C(CCC)c1cnn(C(/C=C\C)=c2\cc[nH]c2=C)c1
InChIInChI=1S/C17H21N3/c1-5-7-13(3)15-11-19-20(12-15)17(8-6-2)16-9-10-18-14(16)4/h6,8-12,18H,3-5,7H2,1-2H3/b8-6-,17-16+
InChIKeyQLXKIMPFTRUFRC-ZWKHAXJNSA-N
XLogP2.67
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine
CID 62800474
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4-[(Z,3Z)-1-amino-3-[2-methylidene-4-(1-methylpyrazol-4-yl)-1H-pyrrol-3-ylidene]prop-1-en-2-yl]-N,N-dimethylcyclohexan-1-amine
CID 117802456
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CID 123472964
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1-propan-2-yl-4-[(2R)-pyrrolidin-2-yl]pyrazole
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2-(1-cyclohexylpyrazol-4-yl)-N-(6-methylcyclohexa-1,5-dien-1-yl)prop-2-en-1-imine
CID 129215194
4-(3-Methylbut-1-en-2-yl)-1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]pyrazole
CID 132198240
1-ethyl-4-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methyl-1,3-dihydropyrazol-4-yl]pyrazole
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Frequently Asked Questions

What is the IUPAC name of 1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole?
The IUPAC name of 1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole (CID 146581229) is 1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole.
What is the SMILES notation for 1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole?
The canonical SMILES for 1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole is C=C(CCC)c1cnn(C(/C=C\C)=c2\cc[nH]c2=C)c1.
What is the InChIKey of 1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole?
The InChIKey is QLXKIMPFTRUFRC-ZWKHAXJNSA-N. The full InChI is InChI=1S/C17H21N3/c1-5-7-13(3)15-11-19-20(12-15)17(8-6-2)16-9-10-18-14(16)4/h6,8-12,18H,3-5,7H2,1-2H3/b8-6-,17-16+.
What are the key properties of 1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole?
1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole has a molecular weight of 267.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z,1E)-1-(2-methylidene-1H-pyrrol-3-ylidene)but-2-enyl]-4-pent-1-en-2-ylpyrazole is sourced from PubChem (CID 146581229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).