N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide

C17H29ClN4O2 — CID 72887646

IUPACN-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
SMILESCCc1nn(C)c(Cl)c1CN1C[C@H](NC(=O)CCO)[C@@H](C(C)C)C1
InChIInChI=1S/C17H29ClN4O2/c1-5-14-13(17(18)21(4)20-14)9-22-8-12(11(2)3)15(10-22)19-16(24)6-7-23/h11-12,15,23H,5-10H2,1-4H3,(H,19,24)/t12-,15+/m1/s1
InChIKeyTWVYTABURMVBSJ-DOMZBBRYSA-N
MW356.90 g/mol
LogP1.59
Rot. Bonds7

About N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide

N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide (PubChem CID 72887646) has the molecular formula C17H29ClN4O2 and a molecular weight of 356.90 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
PubChem CID72887646
Molecular FormulaC17H29ClN4O2
Molecular Weight356.90 g/mol
Exact Mass356.20
IUPAC NameN-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
SMILESCCc1nn(C)c(Cl)c1CN1C[C@H](NC(=O)CCO)[C@@H](C(C)C)C1
InChIInChI=1S/C17H29ClN4O2/c1-5-14-13(17(18)21(4)20-14)9-22-8-12(11(2)3)15(10-22)19-16(24)6-7-23/h11-12,15,23H,5-10H2,1-4H3,(H,19,24)/t12-,15+/m1/s1
InChIKeyTWVYTABURMVBSJ-DOMZBBRYSA-N
XLogP1.59
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide (CID 72887646) is N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide is CCc1nn(C)c(Cl)c1CN1C[C@H](NC(=O)CCO)[C@@H](C(C)C)C1.
What is the InChIKey of N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
The InChIKey is TWVYTABURMVBSJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H29ClN4O2/c1-5-14-13(17(18)21(4)20-14)9-22-8-12(11(2)3)15(10-22)19-16(24)6-7-23/h11-12,15,23H,5-10H2,1-4H3,(H,19,24)/t12-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide has a molecular weight of 356.90 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide is sourced from PubChem (CID 72887646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).