(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine

C15H18ClFN4 — CID 97340201

IUPAC(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCn1cc(CN[C@@H]2CCN(c3ccc(F)c(Cl)c3)C2)cn1
InChIInChI=1S/C15H18ClFN4/c1-20-9-11(8-19-20)7-18-12-4-5-21(10-12)13-2-3-15(17)14(16)6-13/h2-3,6,8-9,12,18H,4-5,7,10H2,1H3/t12-/m1/s1
InChIKeyICFRXDPSUVVSNC-GFCCVEGCSA-N
MW308.79 g/mol
LogP2.58
Rot. Bonds4

About (3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine

(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine (PubChem CID 97340201) has the molecular formula C15H18ClFN4 and a molecular weight of 308.79 g/mol. Its IUPAC name is (3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
PubChem CID97340201
Molecular FormulaC15H18ClFN4
Molecular Weight308.79 g/mol
Exact Mass308.12
IUPAC Name(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCn1cc(CN[C@@H]2CCN(c3ccc(F)c(Cl)c3)C2)cn1
InChIInChI=1S/C15H18ClFN4/c1-20-9-11(8-19-20)7-18-12-4-5-21(10-12)13-2-3-15(17)14(16)6-13/h2-3,6,8-9,12,18H,4-5,7,10H2,1H3/t12-/m1/s1
InChIKeyICFRXDPSUVVSNC-GFCCVEGCSA-N
XLogP2.58
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine (CID 97340201) is (3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine is Cn1cc(CN[C@@H]2CCN(c3ccc(F)c(Cl)c3)C2)cn1.
What is the InChIKey of (3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
The InChIKey is ICFRXDPSUVVSNC-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18ClFN4/c1-20-9-11(8-19-20)7-18-12-4-5-21(10-12)13-2-3-15(17)14(16)6-13/h2-3,6,8-9,12,18H,4-5,7,10H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
(3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine has a molecular weight of 308.79 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-chloro-4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 97340201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).