(3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

C19H27ClN4 — CID 164637534

IUPAC(3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)[C@H]1CN(Cc2cn[nH]c2-c2ccc(Cl)cc2)C[C@@H]1N(C)C
InChIInChI=1S/C19H27ClN4/c1-13(2)17-11-24(12-18(17)23(3)4)10-15-9-21-22-19(15)14-5-7-16(20)8-6-14/h5-9,13,17-18H,10-12H2,1-4H3,(H,21,22)/t17-,18+/m1/s1
InChIKeyDZSZJAIZKJDCLW-MSOLQXFVSA-N
MW346.91 g/mol
LogP3.75
Rot. Bonds5

About (3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

(3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (PubChem CID 164637534) has the molecular formula C19H27ClN4 and a molecular weight of 346.91 g/mol. Its IUPAC name is (3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
PubChem CID164637534
Molecular FormulaC19H27ClN4
Molecular Weight346.91 g/mol
Exact Mass346.19
IUPAC Name(3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)[C@H]1CN(Cc2cn[nH]c2-c2ccc(Cl)cc2)C[C@@H]1N(C)C
InChIInChI=1S/C19H27ClN4/c1-13(2)17-11-24(12-18(17)23(3)4)10-15-9-21-22-19(15)14-5-7-16(20)8-6-14/h5-9,13,17-18H,10-12H2,1-4H3,(H,21,22)/t17-,18+/m1/s1
InChIKeyDZSZJAIZKJDCLW-MSOLQXFVSA-N
XLogP3.75
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.91
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (CID 164637534) is (3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is CC(C)[C@H]1CN(Cc2cn[nH]c2-c2ccc(Cl)cc2)C[C@@H]1N(C)C.
What is the InChIKey of (3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The InChIKey is DZSZJAIZKJDCLW-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H27ClN4/c1-13(2)17-11-24(12-18(17)23(3)4)10-15-9-21-22-19(15)14-5-7-16(20)8-6-14/h5-9,13,17-18H,10-12H2,1-4H3,(H,21,22)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
(3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine has a molecular weight of 346.91 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 164637534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).