1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine

C31H45N7 — CID 91610219

IUPAC1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine
SMILESCCCN(CCC)C(C)CCCNCc1ccc(C(Cc2ccn[nH]2)(Cc2ncc[nH]2)c2ccc[nH]2)cc1
InChIInChI=1S/C31H45N7/c1-4-20-38(21-5-2)25(3)8-6-15-32-24-26-10-12-27(13-11-26)31(29-9-7-16-33-29,22-28-14-17-36-37-28)23-30-34-18-19-35-30/h7,9-14,16-19,25,32-33H,4-6,8,15,20-24H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyVCRNWFWGXVUYJD-UHFFFAOYSA-N
MW515.75 g/mol
LogP5.61
Rot. Bonds17

About 1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine

1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine (PubChem CID 91610219) has the molecular formula C31H45N7 and a molecular weight of 515.75 g/mol. Its IUPAC name is 1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine.

Molecular Properties

Compound Name1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine
PubChem CID91610219
Molecular FormulaC31H45N7
Molecular Weight515.75 g/mol
Exact Mass515.37
IUPAC Name1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine
SMILESCCCN(CCC)C(C)CCCNCc1ccc(C(Cc2ccn[nH]2)(Cc2ncc[nH]2)c2ccc[nH]2)cc1
InChIInChI=1S/C31H45N7/c1-4-20-38(21-5-2)25(3)8-6-15-32-24-26-10-12-27(13-11-26)31(29-9-7-16-33-29,22-28-14-17-36-37-28)23-30-34-18-19-35-30/h7,9-14,16-19,25,32-33H,4-6,8,15,20-24H2,1-3H3,(H,34,35)(H,36,37)
InChIKeyVCRNWFWGXVUYJD-UHFFFAOYSA-N
XLogP5.61
TPSA88.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine with MolForge

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Related Compounds

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4-(1-Methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
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CID 11583388

Frequently Asked Questions

What is the IUPAC name of 1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine?
The IUPAC name of 1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine (CID 91610219) is 1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine.
What is the SMILES notation for 1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine?
The canonical SMILES for 1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine is CCCN(CCC)C(C)CCCNCc1ccc(C(Cc2ccn[nH]2)(Cc2ncc[nH]2)c2ccc[nH]2)cc1.
What is the InChIKey of 1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine?
The InChIKey is VCRNWFWGXVUYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7/c1-4-20-38(21-5-2)25(3)8-6-15-32-24-26-10-12-27(13-11-26)31(29-9-7-16-33-29,22-28-14-17-36-37-28)23-30-34-18-19-35-30/h7,9-14,16-19,25,32-33H,4-6,8,15,20-24H2,1-3H3,(H,34,35)(H,36,37).
What are the key properties of 1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine?
1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine has a molecular weight of 515.75 g/mol, XLogP of 5.61, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[4-[1-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)propan-2-yl]phenyl]methyl]-4-N,4-N-dipropylpentane-1,4-diamine is sourced from PubChem (CID 91610219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).