3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide

C19H32N8 — CID 123307908

IUPAC3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C19H32N8/c1-2-5-16-14-19(24-23-16)22-17(20)15-18(21)27-12-10-26(11-13-27)9-8-25-6-3-4-7-25/h2,5,14,21H,3-4,6-13,15H2,1H3,(H3,20,22,23,24)/b5-2+,21-18+
InChIKeyWAUIADQUHKYXRE-YBNVDFLPSA-N
MW372.52 g/mol
LogP1.51
Rot. Bonds7

About 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide

3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide (PubChem CID 123307908) has the molecular formula C19H32N8 and a molecular weight of 372.52 g/mol. Its IUPAC name is 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound Name3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide
PubChem CID123307908
Molecular FormulaC19H32N8
Molecular Weight372.52 g/mol
Exact Mass372.27
IUPAC Name3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C19H32N8/c1-2-5-16-14-19(24-23-16)22-17(20)15-18(21)27-12-10-26(11-13-27)9-8-25-6-3-4-7-25/h2,5,14,21H,3-4,6-13,15H2,1H3,(H3,20,22,23,24)/b5-2+,21-18+
InChIKeyWAUIADQUHKYXRE-YBNVDFLPSA-N
XLogP1.51
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
CID 123693705
3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123856406
3-(4-fluoropiperidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123901834
8-[(E)-2-(5-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-4-[4-(1-iminohexan-3-yl)piperazin-1-yl]-7-methyl-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-5,6-dihydro-1H-1,3-diazocin-2-imine
CID 136651497
N-cyclohexa-1,3-dien-1-yl-2-[[5-[(4E)-hepta-2,4-dien-4-yl]-1H-pyrazol-3-yl]imino]-N,5-dimethyl-7-(4-methylpiperazin-1-yl)-5,6-dihydro-1,3-diazepin-4-amine
CID 90901979
3-imino-3-(4-methylsulfonylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123138069
3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123139855
3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123175389
3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123195825
3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-thiomorpholin-4-ylpropanimidamide
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2-[4-[3-amino-3-[[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]imino]propanimidoyl]piperazin-1-yl]acetamide
CID 123256441
3-(4-ethylpiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123310452

Frequently Asked Questions

What is the IUPAC name of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide?
The IUPAC name of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide (CID 123307908) is 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide?
The InChIKey is WAUIADQUHKYXRE-YBNVDFLPSA-N. The full InChI is InChI=1S/C19H32N8/c1-2-5-16-14-19(24-23-16)22-17(20)15-18(21)27-12-10-26(11-13-27)9-8-25-6-3-4-7-25/h2,5,14,21H,3-4,6-13,15H2,1H3,(H3,20,22,23,24)/b5-2+,21-18+.
What are the key properties of 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide?
3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide has a molecular weight of 372.52 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 123307908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).