(3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C20H26Cl2N4O2 — CID 120929710

IUPAC(3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NC2(c3ccc(Cl)cc3)CCOCC2)cn1
InChIInChI=1S/C20H25ClN4O2.ClH/c1-25-13-14(10-23-25)17-11-22-12-18(17)19(26)24-20(6-8-27-9-7-20)15-2-4-16(21)5-3-15;/h2-5,10,13,17-18,22H,6-9,11-12H2,1H3,(H,24,26);1H/t17-,18+;/m1./s1
InChIKeyLDLABPAWCASXBO-URBRKQAFSA-N
MW425.36 g/mol
LogP2.62
Rot. Bonds4

About (3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120929710) has the molecular formula C20H26Cl2N4O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is (3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120929710
Molecular FormulaC20H26Cl2N4O2
Molecular Weight425.36 g/mol
Exact Mass424.14
IUPAC Name(3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NC2(c3ccc(Cl)cc3)CCOCC2)cn1
InChIInChI=1S/C20H25ClN4O2.ClH/c1-25-13-14(10-23-25)17-11-22-12-18(17)19(26)24-20(6-8-27-9-7-20)15-2-4-16(21)5-3-15;/h2-5,10,13,17-18,22H,6-9,11-12H2,1H3,(H,24,26);1H/t17-,18+;/m1./s1
InChIKeyLDLABPAWCASXBO-URBRKQAFSA-N
XLogP2.62
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[1-(4-chlorophenyl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929712
(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920374
(3R,4S)-N-[1-(4-methoxyphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120929172
(3R,4S)-N-[1-(3-methylphenyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120930692
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926248
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928693
(3R,4S)-N-[(4-chlorophenyl)-phenylmethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919329
(3R,4S)-N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935614
(3R,4S)-N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120934464
(3R,4S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918491

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120929710) is (3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NC2(c3ccc(Cl)cc3)CCOCC2)cn1.
What is the InChIKey of (3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is LDLABPAWCASXBO-URBRKQAFSA-N. The full InChI is InChI=1S/C20H25ClN4O2.ClH/c1-25-13-14(10-23-25)17-11-22-12-18(17)19(26)24-20(6-8-27-9-7-20)15-2-4-16(21)5-3-15;/h2-5,10,13,17-18,22H,6-9,11-12H2,1H3,(H,24,26);1H/t17-,18+;/m1./s1.
What are the key properties of (3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 425.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-(4-chlorophenyl)oxan-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120929710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).