[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine

C16H23ClN4 — CID 79098652

IUPAC[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
SMILESCCc1nn(CC)c(Cn2ccc(C(N)C3CC3)c2)c1Cl
InChIInChI=1S/C16H23ClN4/c1-3-13-15(17)14(21(4-2)19-13)10-20-8-7-12(9-20)16(18)11-5-6-11/h7-9,11,16H,3-6,10,18H2,1-2H3
InChIKeyXCPPJAIXUWJLNC-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.38
Rot. Bonds6

About [1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine

[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine (PubChem CID 79098652) has the molecular formula C16H23ClN4 and a molecular weight of 306.84 g/mol. Its IUPAC name is [1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine.

Molecular Properties

Compound Name[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
PubChem CID79098652
Molecular FormulaC16H23ClN4
Molecular Weight306.84 g/mol
Exact Mass306.16
IUPAC Name[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
SMILESCCc1nn(CC)c(Cn2ccc(C(N)C3CC3)c2)c1Cl
InChIInChI=1S/C16H23ClN4/c1-3-13-15(17)14(21(4-2)19-13)10-20-8-7-12(9-20)16(18)11-5-6-11/h7-9,11,16H,3-6,10,18H2,1-2H3
InChIKeyXCPPJAIXUWJLNC-UHFFFAOYSA-N
XLogP3.38
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine?
The IUPAC name of [1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine (CID 79098652) is [1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine.
What is the SMILES notation for [1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine?
The canonical SMILES for [1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine is CCc1nn(CC)c(Cn2ccc(C(N)C3CC3)c2)c1Cl.
What is the InChIKey of [1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine?
The InChIKey is XCPPJAIXUWJLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4/c1-3-13-15(17)14(21(4-2)19-13)10-20-8-7-12(9-20)16(18)11-5-6-11/h7-9,11,16H,3-6,10,18H2,1-2H3.
What are the key properties of [1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine?
[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine has a molecular weight of 306.84 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-cyclopropylmethanamine is sourced from PubChem (CID 79098652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).