N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine

C16H27ClN4 — CID 95315792

IUPACN-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine
SMILESCC(C)c1nn(C)c(Cl)c1CNC[C@H]1CCN(C2CC2)C1
InChIInChI=1S/C16H27ClN4/c1-11(2)15-14(16(17)20(3)19-15)9-18-8-12-6-7-21(10-12)13-4-5-13/h11-13,18H,4-10H2,1-3H3/t12-/m1/s1
InChIKeyPCZRVPGDHGWNKN-GFCCVEGCSA-N
MW310.87 g/mol
LogP2.77
Rot. Bonds6

About N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine

N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine (PubChem CID 95315792) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine
PubChem CID95315792
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC NameN-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine
SMILESCC(C)c1nn(C)c(Cl)c1CNC[C@H]1CCN(C2CC2)C1
InChIInChI=1S/C16H27ClN4/c1-11(2)15-14(16(17)20(3)19-15)9-18-8-12-6-7-21(10-12)13-4-5-13/h11-13,18H,4-10H2,1-3H3/t12-/m1/s1
InChIKeyPCZRVPGDHGWNKN-GFCCVEGCSA-N
XLogP2.77
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine (CID 95315792) is N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine is CC(C)c1nn(C)c(Cl)c1CNC[C@H]1CCN(C2CC2)C1.
What is the InChIKey of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine?
The InChIKey is PCZRVPGDHGWNKN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-11(2)15-14(16(17)20(3)19-15)9-18-8-12-6-7-21(10-12)13-4-5-13/h11-13,18H,4-10H2,1-3H3/t12-/m1/s1.
What are the key properties of N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine?
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine has a molecular weight of 310.87 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-[(3R)-1-cyclopropylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 95315792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).