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

C16H27N7 — CID 123974791

IUPAC3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(C(C)C)CC1
InChIInChI=1S/C16H27N7/c1-4-5-13-10-16(21-20-13)19-14(17)11-15(18)23-8-6-22(7-9-23)12(2)3/h4-5,10,12,18H,6-9,11H2,1-3H3,(H3,17,19,20,21)/b5-4+,18-15+
InChIKeySUSYJHAPVRHJKO-UUMYTVSKSA-N
MW317.44 g/mol
LogP1.82
Rot. Bonds5

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

3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (PubChem CID 123974791) has the molecular formula C16H27N7 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.

Molecular Properties

Compound Name3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
PubChem CID123974791
Molecular FormulaC16H27N7
Molecular Weight317.44 g/mol
Exact Mass317.23
IUPAC Name3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(C(C)C)CC1
InChIInChI=1S/C16H27N7/c1-4-5-13-10-16(21-20-13)19-14(17)11-15(18)23-8-6-22(7-9-23)12(2)3/h4-5,10,12,18H,6-9,11H2,1-3H3,(H3,17,19,20,21)/b5-4+,18-15+
InChIKeySUSYJHAPVRHJKO-UUMYTVSKSA-N
XLogP1.82
TPSA97.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-1H-pyrazol-3-yl)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
CID 123255025
3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123458499
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-[4-(2-cyanoethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123173540
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

Frequently Asked Questions

What is the IUPAC name of 3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The IUPAC name of 3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (CID 123974791) is 3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.
What is the SMILES notation for 3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The canonical SMILES for 3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(C(C)C)CC1.
What is the InChIKey of 3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The InChIKey is SUSYJHAPVRHJKO-UUMYTVSKSA-N. The full InChI is InChI=1S/C16H27N7/c1-4-5-13-10-16(21-20-13)19-14(17)11-15(18)23-8-6-22(7-9-23)12(2)3/h4-5,10,12,18H,6-9,11H2,1-3H3,(H3,17,19,20,21)/b5-4+,18-15+.
What are the key properties of 3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide has a molecular weight of 317.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-3-(4-propan-2-ylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is sourced from PubChem (CID 123974791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).