[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone

C19H29N5O — CID 164641762

IUPAC[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCCc1c(C(=O)N2CC[C@H](n3cc(C)cn3)C2)cnn1CCC(C)C
InChIInChI=1S/C19H29N5O/c1-5-18-17(11-21-23(18)9-6-14(2)3)19(25)22-8-7-16(13-22)24-12-15(4)10-20-24/h10-12,14,16H,5-9,13H2,1-4H3/t16-/m0/s1
InChIKeyPYYQUHPOYCSMBL-INIZCTEOSA-N
MW343.48 g/mol
LogP3.08
Rot. Bonds6

About [5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone

[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 164641762) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is [5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID164641762
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCCc1c(C(=O)N2CC[C@H](n3cc(C)cn3)C2)cnn1CCC(C)C
InChIInChI=1S/C19H29N5O/c1-5-18-17(11-21-23(18)9-6-14(2)3)19(25)22-8-7-16(13-22)24-12-15(4)10-20-24/h10-12,14,16H,5-9,13H2,1-4H3/t16-/m0/s1
InChIKeyPYYQUHPOYCSMBL-INIZCTEOSA-N
XLogP3.08
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone (CID 164641762) is [5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone is CCc1c(C(=O)N2CC[C@H](n3cc(C)cn3)C2)cnn1CCC(C)C.
What is the InChIKey of [5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is PYYQUHPOYCSMBL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N5O/c1-5-18-17(11-21-23(18)9-6-14(2)3)19(25)22-8-7-16(13-22)24-12-15(4)10-20-24/h10-12,14,16H,5-9,13H2,1-4H3/t16-/m0/s1.
What are the key properties of [5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone?
[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 343.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-[(3S)-3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 164641762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).