3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

C17H29N7 — CID 123195825

IUPAC3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-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)N1CCC(N(CC)CC)C1
InChIInChI=1S/C17H29N7/c1-4-7-13-10-17(22-21-13)20-15(18)11-16(19)24-9-8-14(12-24)23(5-2)6-3/h4,7,10,14,19H,5-6,8-9,11-12H2,1-3H3,(H3,18,20,21,22)/b7-4+,19-16-
InChIKeyZGMBOFFTPQDFAE-NHPATHQUSA-N
MW331.47 g/mol
LogP2.21
Rot. Bonds7

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

3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (PubChem CID 123195825) has the molecular formula C17H29N7 and a molecular weight of 331.47 g/mol. Its IUPAC name is 3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.

Molecular Properties

Compound Name3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
PubChem CID123195825
Molecular FormulaC17H29N7
Molecular Weight331.47 g/mol
Exact Mass331.25
IUPAC Name3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-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)N1CCC(N(CC)CC)C1
InChIInChI=1S/C17H29N7/c1-4-7-13-10-17(22-21-13)20-15(18)11-16(19)24-9-8-14(12-24)23(5-2)6-3/h4,7,10,14,19H,5-6,8-9,11-12H2,1-3H3,(H3,18,20,21,22)/b7-4+,19-16-
InChIKeyZGMBOFFTPQDFAE-NHPATHQUSA-N
XLogP2.21
TPSA97.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 52.21
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

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3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
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3-imino-3-(4-methylsulfonylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
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3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
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3-(3-hydroxypyrrolidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
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3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanimidamide
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3-(4-ethylpiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
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3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123333221

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The IUPAC name of 3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (CID 123195825) is 3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.
What is the SMILES notation for 3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The canonical SMILES for 3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-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)N1CCC(N(CC)CC)C1.
What is the InChIKey of 3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The InChIKey is ZGMBOFFTPQDFAE-NHPATHQUSA-N. The full InChI is InChI=1S/C17H29N7/c1-4-7-13-10-17(22-21-13)20-15(18)11-16(19)24-9-8-14(12-24)23(5-2)6-3/h4,7,10,14,19H,5-6,8-9,11-12H2,1-3H3,(H3,18,20,21,22)/b7-4+,19-16-.
What are the key properties of 3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide has a molecular weight of 331.47 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)pyrrolidin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is sourced from PubChem (CID 123195825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).