1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine

C12H17ClN4 — CID 66405493

IUPAC1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1ccn(Cc2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C12H17ClN4/c1-9-12(13)11(16(3)15-9)8-17-5-4-10(7-17)6-14-2/h4-5,7,14H,6,8H2,1-3H3
InChIKeyMVIGZZFHTBWHBL-UHFFFAOYSA-N
MW252.75 g/mol
LogP1.95
Rot. Bonds4

About 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine

1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine (PubChem CID 66405493) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine
PubChem CID66405493
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1ccn(Cc2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C12H17ClN4/c1-9-12(13)11(16(3)15-9)8-17-5-4-10(7-17)6-14-2/h4-5,7,14H,6,8H2,1-3H3
InChIKeyMVIGZZFHTBWHBL-UHFFFAOYSA-N
XLogP1.95
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine (CID 66405493) is 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine is CNCc1ccn(Cc2c(Cl)c(C)nn2C)c1.
What is the InChIKey of 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is MVIGZZFHTBWHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4/c1-9-12(13)11(16(3)15-9)8-17-5-4-10(7-17)6-14-2/h4-5,7,14H,6,8H2,1-3H3.
What are the key properties of 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine?
1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 252.75 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66405493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).